2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid

C10H9NO3 — CID 131214022

IUPAC2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(C#N)cc1CO
InChIInChI=1S/C10H9NO3/c1-6-2-9(10(13)14)7(4-11)3-8(6)5-12/h2-3,12H,5H2,1H3,(H,13,14)
InChIKeyBKZFBGHLANFGMS-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.06
Rot. Bonds2

About 2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid

2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid (PubChem CID 131214022) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
PubChem CID131214022
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(C#N)cc1CO
InChIInChI=1S/C10H9NO3/c1-6-2-9(10(13)14)7(4-11)3-8(6)5-12/h2-3,12H,5H2,1H3,(H,13,14)
InChIKeyBKZFBGHLANFGMS-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

5-(hydroxymethyl)-2,4-dimethylbenzoic acid
CID 89037743
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
2-cyano-4-ethyl-5-formylbenzoic acid
CID 119000282
3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
CID 130981030
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
2-cyano-4-ethyl-6-(hydroxymethyl)benzoic acid
CID 131315287
2-(hydroxymethyl)-4,5-dimethylbenzonitrile
CID 131610761
2-cyano-5-methylbenzoic acid
CID 66570727
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid?
The IUPAC name of 2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid (CID 131214022) is 2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid?
The canonical SMILES for 2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)c(C#N)cc1CO.
What is the InChIKey of 2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid?
The InChIKey is BKZFBGHLANFGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6-2-9(10(13)14)7(4-11)3-8(6)5-12/h2-3,12H,5H2,1H3,(H,13,14).
What are the key properties of 2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid?
2-cyano-4-(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 2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid is sourced from PubChem (CID 131214022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).