cyano 2-nitrobenzoate

C8H4N2O4 — CID 154624336

IUPACcyano 2-nitrobenzoate
SMILESN#COC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H4N2O4/c9-5-14-8(11)6-3-1-2-4-7(6)10(12)13/h1-4H
InChIKeyRUAILHBQWCAVDO-UHFFFAOYSA-N
MW192.13 g/mol
LogP1.23
Rot. Bonds2

About cyano 2-nitrobenzoate

cyano 2-nitrobenzoate (PubChem CID 154624336) has the molecular formula C8H4N2O4 and a molecular weight of 192.13 g/mol. Its IUPAC name is cyano 2-nitrobenzoate.

Molecular Properties

Compound Namecyano 2-nitrobenzoate
PubChem CID154624336
Molecular FormulaC8H4N2O4
Molecular Weight192.13 g/mol
Exact Mass192.02
IUPAC Namecyano 2-nitrobenzoate
SMILESN#COC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H4N2O4/c9-5-14-8(11)6-3-1-2-4-7(6)10(12)13/h1-4H
InChIKeyRUAILHBQWCAVDO-UHFFFAOYSA-N
XLogP1.23
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyano 2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2-(2-nitrobenzoyl)propanedinitrile
CID 71441241
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
benzene;2-nitrobenzoic acid
CID 19891435
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
[amino-(2-nitrobenzoyl)amino] cyanoformate
CID 91114229
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
diphenylbismuthanyl 2-nitrobenzoate
CID 138974203
(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate
CID 11032833
(2-nitrobenzoyl) 2-(hydroxyamino)benzoate
CID 175536573
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427

Frequently Asked Questions

What is the IUPAC name of cyano 2-nitrobenzoate?
The IUPAC name of cyano 2-nitrobenzoate (CID 154624336) is cyano 2-nitrobenzoate.
What is the SMILES notation for cyano 2-nitrobenzoate?
The canonical SMILES for cyano 2-nitrobenzoate is N#COC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of cyano 2-nitrobenzoate?
The InChIKey is RUAILHBQWCAVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4/c9-5-14-8(11)6-3-1-2-4-7(6)10(12)13/h1-4H.
What are the key properties of cyano 2-nitrobenzoate?
cyano 2-nitrobenzoate has a molecular weight of 192.13 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 2-nitrobenzoate is sourced from PubChem (CID 154624336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).