3-Nitrobenzyl benzoate

ID: ALA450030

Chembl Id: CHEMBL450030

Cas Number: 38612-16-7

PubChem CID: 148251

Max Phase: Preclinical

Molecular Formula: C14H11NO4

Molecular Weight: 257.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Nitrobenzyl Benzoate | 3-Nitrobenzyl benzoate|m-Nitrobenzyl benzoate|38612-16-7|Benzenemethanol, 3-nitro-, benzoate (ester)|CHEMBL450030|(3-nitrophenyl)methyl benzoate|3-Nitrobenzenemethanol butyrate|CCRIS 7973|4E93JJ9EK3|DTXSID10191933|BDBM50479146|AKOS003650837|Benzenemethanol, 3-nitro-, 1-benzoate|SR-01000263509|SR-01000263509-1|Q63396057

Canonical SMILES:  O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1

Standard InChI:  InChI=1S/C14H11NO4/c16-14(12-6-2-1-3-7-12)19-10-11-5-4-8-13(9-11)15(17)18/h1-9H,10H2

Standard InChI Key:  XYHCAQKUZAEVJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA450030

   3-Nitrobenzyl benzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.25

Molecular Weight (Monoisotopic): 257.0688

AlogP: 2.95

#Rotatable Bonds: 4

Polar Surface Area: 69.44

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.48

Np Likeness Score: -1.08

References

1. Ohno O, Ye M, Koyama T, Yazawa K, Mura E, Matsumoto H, Ichino T, Yamada K, Nakamura K, Ohno T, Yamaguchi K, Ishida J, Fukamizu A, Uemura D..  (2008)  Inhibitory effects of benzyl benzoate and its derivatives on angiotensin II-induced hypertension.,  16  (16): [PMID:18672373] [10.1016/j.bmc.2008.03.056]

Source

Source(1):

• Scientific Literature