2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid

C11H11NO3 — CID 131315299

IUPAC2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
SMILESCCc1ccc(C(=O)O)c(C#N)c1CO
InChIInChI=1S/C11H11NO3/c1-2-7-3-4-8(11(14)15)9(5-12)10(7)6-13/h3-4,13H,2,6H2,1H3,(H,14,15)
InChIKeyJRDPLFYJTPYMRB-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.31
Rot. Bonds3

About 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid

2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid (PubChem CID 131315299) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
PubChem CID131315299
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
SMILESCCc1ccc(C(=O)O)c(C#N)c1CO
InChIInChI=1S/C11H11NO3/c1-2-7-3-4-8(11(14)15)9(5-12)10(7)6-13/h3-4,13H,2,6H2,1H3,(H,14,15)
InChIKeyJRDPLFYJTPYMRB-UHFFFAOYSA-N
XLogP1.31
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic 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

methyl 2-cyano-4-ethyl-3-(hydroxymethyl)benzoate
CID 134614001
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid
CID 118850917
3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
CID 131168125
3-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272
2-(2-cyano-3,6-diethylphenyl)acetic acid
CID 119014105
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824
2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid?
The IUPAC name of 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid (CID 131315299) is 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid?
The canonical SMILES for 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid is CCc1ccc(C(=O)O)c(C#N)c1CO.
What is the InChIKey of 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid?
The InChIKey is JRDPLFYJTPYMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-7-3-4-8(11(14)15)9(5-12)10(7)6-13/h3-4,13H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid?
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 131315299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).