3-cyano-4-methylbenzoic acid

C9H7NO2 — CID 10012188

IUPAC3-cyano-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C#N
InChIInChI=1S/C9H7NO2/c1-6-2-3-7(9(11)12)4-8(6)5-10/h2-4H,1H3,(H,11,12)
InChIKeyGWSXYSZAGOCSNP-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.56
Rot. Bonds1

About 3-cyano-4-methylbenzoic acid

3-cyano-4-methylbenzoic acid (PubChem CID 10012188) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-cyano-4-methylbenzoic acid.

Molecular Properties

Compound Name3-cyano-4-methylbenzoic acid
PubChem CID10012188
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name3-cyano-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C#N
InChIInChI=1S/C9H7NO2/c1-6-2-3-7(9(11)12)4-8(6)5-10/h2-4H,1H3,(H,11,12)
InChIKeyGWSXYSZAGOCSNP-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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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-methylbenzoic acid?
The IUPAC name of 3-cyano-4-methylbenzoic acid (CID 10012188) is 3-cyano-4-methylbenzoic acid.
What is the SMILES notation for 3-cyano-4-methylbenzoic acid?
The canonical SMILES for 3-cyano-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C#N.
What is the InChIKey of 3-cyano-4-methylbenzoic acid?
The InChIKey is GWSXYSZAGOCSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-6-2-3-7(9(11)12)4-8(6)5-10/h2-4H,1H3,(H,11,12).
What are the key properties of 3-cyano-4-methylbenzoic acid?
3-cyano-4-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 3-cyano-4-methylbenzoic acid is sourced from PubChem (CID 10012188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).