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2-nitrobenzyl 2-chloroethyl(nitroso)carbamate ID: ALA285270
PubChem CID: 10266087
Max Phase: Preclinical
Molecular Formula: C10H10ClN3O5
Molecular Weight: 287.66
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Synonyms: 2-Nitrobenzyl 2-Chloroethyl(Nitroso)Carbamate | CHEMBL285270|2-nitrobenzyl 2-chloroethyl(nitroso)carbamate
Canonical SMILES: O=NN(CCCl)C(=O)OCc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C10H10ClN3O5/c11-5-6-13(12-16)10(15)19-7-8-3-1-2-4-9(8)14(17)18/h1-4H,5-7H2
Standard InChI Key: HFBAJZKWCAIKSA-UHFFFAOYSA-N
Molfile:
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
-3.8708 -0.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 -3.1417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0083 -3.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 -1.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5833 -0.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8708 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -3.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 -4.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 -2.7292 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1500 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 7 1 0
4 2 1 0
5 1 1 0
6 5 1 0
7 11 1 0
8 1 1 0
9 1 2 0
10 3 2 0
11 6 1 0
12 4 2 0
13 2 1 0
14 17 1 0
15 5 2 0
16 6 2 0
17 13 1 0
18 15 1 0
19 18 2 0
16 19 1 0
M CHG 2 1 1 8 -1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 287.66Molecular Weight (Monoisotopic): 287.0309AlogP: 2.45#Rotatable Bonds: 6Polar Surface Area: 102.11Molecular Species: ┄HBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.75CX LogD: 2.75Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.35Np Likeness Score: -1.00
References 1. Reynolds RC, Tiwari A, Harwell JE, Gordon DG, Garrett BD, Gilbert KS, Schmid SM, Waud WR, Struck RF.. (2000) Synthesis and evaluation of several new (2-chloroethyl)nitrosocarbamates as potential anticancer agents., 43 (8): [PMID:10780904 ] [10.1021/jm990417j ]