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

C10H9NO3 — CID 130981030

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 Name3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
PubChem CID130981030
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-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
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

3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
2-cyano-5-methylbenzoic acid
CID 66570727
2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile
CID 131532473
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022
ethyl 2-(chloromethyl)-3-cyano-5-methylbenzoate
CID 131611900
3-cyano-2-(hydroxymethyl)-4-methylbenzoic acid
CID 131168125
3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid
CID 71162969
2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808
3-cyano-2-methoxy-5-methylbenzoyl chloride
CID 171026795
ethyl 2-(2-cyano-6-fluoro-4-methylphenyl)acetate
CID 134632248
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570

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).