3-(2-cyanoethyl)-4-methylbenzoic acid

C11H11NO2 — CID 131050997

IUPAC3-(2-cyanoethyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1CCC#N
InChIInChI=1S/C11H11NO2/c1-8-4-5-10(11(13)14)7-9(8)3-2-6-12/h4-5,7H,2-3H2,1H3,(H,13,14)
InChIKeyFTIRWRLCRMVEJZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.15
Rot. Bonds3

About 3-(2-cyanoethyl)-4-methylbenzoic acid

3-(2-cyanoethyl)-4-methylbenzoic acid (PubChem CID 131050997) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-(2-cyanoethyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-cyanoethyl)-4-methylbenzoic acid
PubChem CID131050997
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-(2-cyanoethyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1CCC#N
InChIInChI=1S/C11H11NO2/c1-8-4-5-10(11(13)14)7-9(8)3-2-6-12/h4-5,7H,2-3H2,1H3,(H,13,14)
InChIKeyFTIRWRLCRMVEJZ-UHFFFAOYSA-N
XLogP2.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-cyanoethyl)-4-methylbenzoic 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

ethyl 3-(2-cyanoethyl)-4-methylbenzoate
CID 134614849
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565
3-(5-formyl-2-methylphenyl)propanenitrile
CID 130839912
3-cyano-4-methylbenzoic acid
CID 10012188
4-(2-cyanoethyl)benzoic acid
CID 19879196
3-benzyl-4-methylbenzoic acid
CID 22349488
3-(3-bromo-2-oxopropyl)-4-methylbenzoic acid
CID 134621737
1-(4-methyl-3-pent-3-ynylphenyl)ethanone
CID 145350521
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
ethyl 4-(bromomethyl)-3-(2-cyanoethyl)benzoate
CID 134648742

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethyl)-4-methylbenzoic acid?
The IUPAC name of 3-(2-cyanoethyl)-4-methylbenzoic acid (CID 131050997) is 3-(2-cyanoethyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-cyanoethyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2-cyanoethyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1CCC#N.
What is the InChIKey of 3-(2-cyanoethyl)-4-methylbenzoic acid?
The InChIKey is FTIRWRLCRMVEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-4-5-10(11(13)14)7-9(8)3-2-6-12/h4-5,7H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(2-cyanoethyl)-4-methylbenzoic acid?
3-(2-cyanoethyl)-4-methylbenzoic acid has a molecular weight of 189.21 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethyl)-4-methylbenzoic acid is sourced from PubChem (CID 131050997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).