3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid

Name: 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₀H₉NO₃ — CID 130981030

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid

SMILESCc1cc(C#N)c(CO)c(C(=O)O)c1

InChIInChI=1S/C10H9NO3/c1-6-2-7(4-11)9(5-12)8(3-6)10(13)14/h2-3,12H,5H2,1H3,(H,13,14)

InChIKeyVLIMQJMBUJJSCB-UHFFFAOYSA-N

MW191.19 g/mol

LogP1.06

Rot. Bonds2

About 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid

3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid (PubChem CID 130981030) has the molecular formula C₁₀H₉NO₃ and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name	3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
PubChem CID	130981030
Molecular Formula	C₁₀H₉NO₃
Molecular Weight	191.19 g/mol
Exact Mass	191.06
IUPAC Name	3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
SMILES	Cc1cc(C#N)c(CO)c(C(=O)O)c1
InChI	InChI=1S/C10H9NO3/c1-6-2-7(4-11)9(5-12)8(3-6)10(13)14/h2-3,12H,5H2,1H3,(H,13,14)
InChIKey	VLIMQJMBUJJSCB-UHFFFAOYSA-N
XLogP	1.06
TPSA	81.32 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	191.19
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid?

The IUPAC name of 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid (CID 130981030) is 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid.

What is the SMILES notation for 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid?

The canonical SMILES for 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid is Cc1cc(C#N)c(CO)c(C(=O)O)c1.

What is the InChIKey of 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid?

The InChIKey is VLIMQJMBUJJSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6-2-7(4-11)9(5-12)8(3-6)10(13)14/h2-3,12H,5H2,1H3,(H,13,14).

What are the key properties of 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid?

3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid is sourced from PubChem (CID 130981030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 130981030 — identifiers, structure, computed properties (public domain)

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