3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid

C11H11NO4 — CID 171870540

IUPAC3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1C(O)C(O)C#N
InChIInChI=1S/C11H11NO4/c1-6-7(10(14)9(13)5-12)3-2-4-8(6)11(15)16/h2-4,9-10,13-14H,1H3,(H,15,16)
InChIKeyXHBKAIRJPBIZPX-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.61
Rot. Bonds3

About 3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid

3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid (PubChem CID 171870540) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
PubChem CID171870540
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1C(O)C(O)C#N
InChIInChI=1S/C11H11NO4/c1-6-7(10(14)9(13)5-12)3-2-4-8(6)11(15)16/h2-4,9-10,13-14H,1H3,(H,15,16)
InChIKeyXHBKAIRJPBIZPX-UHFFFAOYSA-N
XLogP0.61
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534
3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid
CID 171870836
3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171871303
3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171870556
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
CID 171895900
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870240
2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid
CID 171870325
2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid
CID 171871175
3-(cyanomethyl)-2-methylbenzoic acid
CID 66621142

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid?
The IUPAC name of 3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid (CID 171870540) is 3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1C(O)C(O)C#N.
What is the InChIKey of 3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid?
The InChIKey is XHBKAIRJPBIZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6-7(10(14)9(13)5-12)3-2-4-8(6)11(15)16/h2-4,9-10,13-14H,1H3,(H,15,16).
What are the key properties of 3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid?
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid is sourced from PubChem (CID 171870540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).