3-cyano-5-methyl-2-nitrobenzoic acid

C9H6N2O4 — CID 131609578

IUPAC3-cyano-5-methyl-2-nitrobenzoic acid
SMILESCc1cc(C#N)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C9H6N2O4/c1-5-2-6(4-10)8(11(14)15)7(3-5)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyYYJGEXWXLFUQJK-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.47
Rot. Bonds2

About 3-cyano-5-methyl-2-nitrobenzoic acid

3-cyano-5-methyl-2-nitrobenzoic acid (PubChem CID 131609578) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 3-cyano-5-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-cyano-5-methyl-2-nitrobenzoic acid
PubChem CID131609578
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name3-cyano-5-methyl-2-nitrobenzoic acid
SMILESCc1cc(C#N)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C9H6N2O4/c1-5-2-6(4-10)8(11(14)15)7(3-5)9(12)13/h2-3H,1H3,(H,12,13)
InChIKeyYYJGEXWXLFUQJK-UHFFFAOYSA-N
XLogP1.47
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.47
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-cyano-5-methyl-2-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

3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
CID 130981030
4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575
2-cyano-5-methylbenzoic acid
CID 66570727
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649
3-acetyl-5-amino-2-nitrobenzonitrile
CID 171014060
2-cyano-4-nitrobenzoic acid
CID 14468708
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid
CID 170996210
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-methyl-2-nitrobenzoic acid?
The IUPAC name of 3-cyano-5-methyl-2-nitrobenzoic acid (CID 131609578) is 3-cyano-5-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-cyano-5-methyl-2-nitrobenzoic acid?
The canonical SMILES for 3-cyano-5-methyl-2-nitrobenzoic acid is Cc1cc(C#N)c([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 3-cyano-5-methyl-2-nitrobenzoic acid?
The InChIKey is YYJGEXWXLFUQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c1-5-2-6(4-10)8(11(14)15)7(3-5)9(12)13/h2-3H,1H3,(H,12,13).
What are the key properties of 3-cyano-5-methyl-2-nitrobenzoic acid?
3-cyano-5-methyl-2-nitrobenzoic acid has a molecular weight of 206.16 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 131609578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).