4-cyano-2-methyl-3-nitrobenzoic acid

C9H6N2O4 — CID 131609575

IUPAC4-cyano-2-methyl-3-nitrobenzoic acid
SMILESCc1c(C(=O)O)ccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H6N2O4/c1-5-7(9(12)13)3-2-6(4-10)8(5)11(14)15/h2-3H,1H3,(H,12,13)
InChIKeyKGIKVFSNNDCJLV-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.47
Rot. Bonds2

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

4-cyano-2-methyl-3-nitrobenzoic acid (PubChem CID 131609575) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 4-cyano-2-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-cyano-2-methyl-3-nitrobenzoic acid
PubChem CID131609575
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name4-cyano-2-methyl-3-nitrobenzoic acid
SMILESCc1c(C(=O)O)ccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H6N2O4/c1-5-7(9(12)13)3-2-6(4-10)8(5)11(14)15/h2-3H,1H3,(H,12,13)
InChIKeyKGIKVFSNNDCJLV-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'}

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Related Compounds

4-cyano-2,3-dimethylbenzoic acid
CID 68515809
3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
4-cyano-2-methyl-3-methylsulfonylbenzoic acid
CID 68974813
2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid
CID 67598008
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
2-cyano-4-nitrobenzoic acid
CID 14468708
2-cyano-5-methylbenzoic acid
CID 66570727
2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
CID 176888990
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-3-nitrobenzoic acid?
The IUPAC name of 4-cyano-2-methyl-3-nitrobenzoic acid (CID 131609575) is 4-cyano-2-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-cyano-2-methyl-3-nitrobenzoic acid?
The canonical SMILES for 4-cyano-2-methyl-3-nitrobenzoic acid is Cc1c(C(=O)O)ccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 4-cyano-2-methyl-3-nitrobenzoic acid?
The InChIKey is KGIKVFSNNDCJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c1-5-7(9(12)13)3-2-6(4-10)8(5)11(14)15/h2-3H,1H3,(H,12,13).
What are the key properties of 4-cyano-2-methyl-3-nitrobenzoic acid?
4-cyano-2-methyl-3-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 4-cyano-2-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 131609575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).