2-cyano-5-methylbenzoic acid

C9H7NO2 — CID 66570727

IUPAC2-cyano-5-methylbenzoic acid
SMILESCc1ccc(C#N)c(C(=O)O)c1
InChIInChI=1S/C9H7NO2/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4H,1H3,(H,11,12)
InChIKeyOCAHEQHAKMABCT-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.56
Rot. Bonds1

About 2-cyano-5-methylbenzoic acid

2-cyano-5-methylbenzoic acid (PubChem CID 66570727) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-cyano-5-methylbenzoic acid.

Molecular Properties

Compound Name2-cyano-5-methylbenzoic acid
PubChem CID66570727
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-cyano-5-methylbenzoic acid
SMILESCc1ccc(C#N)c(C(=O)O)c1
InChIInChI=1S/C9H7NO2/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4H,1H3,(H,11,12)
InChIKeyOCAHEQHAKMABCT-UHFFFAOYSA-N
XLogP1.56
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
benzyl 2-cyano-5-methylbenzoate
CID 172648962
3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486836
2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
CID 82703669
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
CID 130981030
2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid
CID 81301510
3-(2-cyano-4-methylphenoxy)pyridine-4-carboxylic acid
CID 114017513
2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 62944909
4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-methylbenzoic acid?
The IUPAC name of 2-cyano-5-methylbenzoic acid (CID 66570727) is 2-cyano-5-methylbenzoic acid.
What is the SMILES notation for 2-cyano-5-methylbenzoic acid?
The canonical SMILES for 2-cyano-5-methylbenzoic acid is Cc1ccc(C#N)c(C(=O)O)c1.
What is the InChIKey of 2-cyano-5-methylbenzoic acid?
The InChIKey is OCAHEQHAKMABCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4H,1H3,(H,11,12).
What are the key properties of 2-cyano-5-methylbenzoic acid?
2-cyano-5-methylbenzoic acid has a molecular weight of 161.16 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-methylbenzoic acid is sourced from PubChem (CID 66570727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).