3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid

C10H9NO3 — CID 131168125

IUPAC3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(CO)c1C#N
InChIInChI=1S/C10H9NO3/c1-6-2-3-7(10(13)14)9(5-12)8(6)4-11/h2-3,12H,5H2,1H3,(H,13,14)
InChIKeyCKROTXMORAQGGV-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.06
Rot. Bonds2

About 3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid

3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid (PubChem CID 131168125) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
PubChem CID131168125
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(CO)c1C#N
InChIInChI=1S/C10H9NO3/c1-6-2-3-7(10(13)14)9(5-12)8(6)4-11/h2-3,12H,5H2,1H3,(H,13,14)
InChIKeyCKROTXMORAQGGV-UHFFFAOYSA-N
XLogP1.06
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-3,6-dimethylbenzonitrile
CID 171015618
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299
4-chloro-2-cyano-3-(hydroxymethyl)benzoic acid
CID 118850917
3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride
CID 131570108
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
CID 131521523
3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269
3-cyano-2,4-dimethylbenzoyl chloride
CID 171015367
3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
CID 130981030
2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
CID 131608616
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid?
The IUPAC name of 3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid (CID 131168125) is 3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid?
The canonical SMILES for 3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(CO)c1C#N.
What is the InChIKey of 3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid?
The InChIKey is CKROTXMORAQGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6-2-3-7(10(13)14)9(5-12)8(6)4-11/h2-3,12H,5H2,1H3,(H,13,14).
What are the key properties of 3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid?
3-cyano-2-(hydroxymethyl)-4-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)-4-methylbenzoic acid is sourced from PubChem (CID 131168125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).