2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid

C11H11NO4 — CID 171870534

IUPAC2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
SMILESCc1cccc(C(O)C(O)C#N)c1C(=O)O
InChIInChI=1S/C11H11NO4/c1-6-3-2-4-7(9(6)11(15)16)10(14)8(13)5-12/h2-4,8,10,13-14H,1H3,(H,15,16)
InChIKeyRVIAKFNLTMAKJN-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.61
Rot. Bonds3

About 2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid

2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid (PubChem CID 171870534) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
PubChem CID171870534
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
SMILESCc1cccc(C(O)C(O)C#N)c1C(=O)O
InChIInChI=1S/C11H11NO4/c1-6-3-2-4-7(9(6)11(15)16)10(14)8(13)5-12/h2-4,8,10,13-14H,1H3,(H,15,16)
InChIKeyRVIAKFNLTMAKJN-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

3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540
3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid
CID 171870836
3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171871303
2-methyl-6-(1-phenylethyl)benzoic acid
CID 172685979
3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171870556
2,3-dihydroxy-3-(2-hydroxyphenyl)propanenitrile
CID 171869667
2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid
CID 86062059
3-(2-bromo-3-hydroxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871540
sodium;(2-carboxy-3-methylphenyl)mercury;hydrate
CID 6452728
2-(2-cyanoethenyl)-6-methylbenzoic acid
CID 169483683
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096
2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid
CID 171871175

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid?
The IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid (CID 171870534) is 2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid.
What is the SMILES notation for 2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid?
The canonical SMILES for 2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid is Cc1cccc(C(O)C(O)C#N)c1C(=O)O.
What is the InChIKey of 2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid?
The InChIKey is RVIAKFNLTMAKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6-3-2-4-7(9(6)11(15)16)10(14)8(13)5-12/h2-4,8,10,13-14H,1H3,(H,15,16).
What are the key properties of 2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid?
2-(2-cyano-1,2-dihydroxyethyl)-6-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 2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid is sourced from PubChem (CID 171870534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).