3-bromo-2-cyano-4-nitrobenzoic acid

C8H3BrN2O4 — CID 131474377

IUPAC3-bromo-2-cyano-4-nitrobenzoic acid
SMILESN#Cc1c(C(=O)O)ccc([N+](=O)[O-])c1Br
InChIInChI=1S/C8H3BrN2O4/c9-7-5(3-10)4(8(12)13)1-2-6(7)11(14)15/h1-2H,(H,12,13)
InChIKeyYREURRATDLUHFH-UHFFFAOYSA-N
MW271.03 g/mol
LogP1.93
Rot. Bonds2

About 3-bromo-2-cyano-4-nitrobenzoic acid

3-bromo-2-cyano-4-nitrobenzoic acid (PubChem CID 131474377) has the molecular formula C8H3BrN2O4 and a molecular weight of 271.03 g/mol. Its IUPAC name is 3-bromo-2-cyano-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-bromo-2-cyano-4-nitrobenzoic acid
PubChem CID131474377
Molecular FormulaC8H3BrN2O4
Molecular Weight271.03 g/mol
Exact Mass269.93
IUPAC Name3-bromo-2-cyano-4-nitrobenzoic acid
SMILESN#Cc1c(C(=O)O)ccc([N+](=O)[O-])c1Br
InChIInChI=1S/C8H3BrN2O4/c9-7-5(3-10)4(8(12)13)1-2-6(7)11(14)15/h1-2H,(H,12,13)
InChIKeyYREURRATDLUHFH-UHFFFAOYSA-N
XLogP1.93
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.03
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-2-cyano-4-nitrobenzoic acid 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

3,4-dibromo-2-cyanobenzoic acid
CID 119012767
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
2-bromo-3-methyl-6-nitrobenzonitrile
CID 131028364
3-(2-bromoacetyl)-2-hydroxy-6-nitrobenzonitrile
CID 171024946
5-(bromomethyl)-2-cyano-3-nitrobenzoic acid
CID 131617428
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
2-cyano-4-nitrobenzoic acid
CID 14468708
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
2-cyano-5-ethyl-3-nitrobenzoic acid
CID 119016246
2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid
CID 119013505

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-cyano-4-nitrobenzoic acid?
The IUPAC name of 3-bromo-2-cyano-4-nitrobenzoic acid (CID 131474377) is 3-bromo-2-cyano-4-nitrobenzoic acid.
What is the SMILES notation for 3-bromo-2-cyano-4-nitrobenzoic acid?
The canonical SMILES for 3-bromo-2-cyano-4-nitrobenzoic acid is N#Cc1c(C(=O)O)ccc([N+](=O)[O-])c1Br.
What is the InChIKey of 3-bromo-2-cyano-4-nitrobenzoic acid?
The InChIKey is YREURRATDLUHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2O4/c9-7-5(3-10)4(8(12)13)1-2-6(7)11(14)15/h1-2H,(H,12,13).
What are the key properties of 3-bromo-2-cyano-4-nitrobenzoic acid?
3-bromo-2-cyano-4-nitrobenzoic acid has a molecular weight of 271.03 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-cyano-4-nitrobenzoic acid is sourced from PubChem (CID 131474377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).