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

C11H11NO5 — CID 171870836

IUPAC3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1C(O)C(O)C#N
InChIInChI=1S/C11H11NO5/c1-17-10-6(9(14)8(13)5-12)3-2-4-7(10)11(15)16/h2-4,8-9,13-14H,1H3,(H,15,16)
InChIKeyKGLHTDGXBWIBPL-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.31
Rot. Bonds4

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

3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid (PubChem CID 171870836) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid
PubChem CID171870836
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1C(O)C(O)C#N
InChIInChI=1S/C11H11NO5/c1-17-10-6(9(14)8(13)5-12)3-2-4-7(10)11(15)16/h2-4,8-9,13-14H,1H3,(H,15,16)
InChIKeyKGLHTDGXBWIBPL-UHFFFAOYSA-N
XLogP0.31
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
2-(2-cyano-1,2-dihydroxyethyl)-6-methylbenzoic acid
CID 171870534
3-(3-acetamido-1,2-dihydroxypropyl)-2-methoxybenzoic acid
CID 170830664
3-(3-acetyl-2-fluorophenyl)-2,3-dihydroxypropanenitrile
CID 171870556
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
CID 87085306
CID 87085306
3-amino-2-methoxybenzoic acid
CID 19849158
2-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870240
2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid
CID 171870325

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid?
The IUPAC name of 3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid (CID 171870836) is 3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid.
What is the SMILES notation for 3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid?
The canonical SMILES for 3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid is COc1c(C(=O)O)cccc1C(O)C(O)C#N.
What is the InChIKey of 3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid?
The InChIKey is KGLHTDGXBWIBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-17-10-6(9(14)8(13)5-12)3-2-4-7(10)11(15)16/h2-4,8-9,13-14H,1H3,(H,15,16).
What are the key properties of 3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid?
3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-1,2-dihydroxyethyl)-2-methoxybenzoic acid is sourced from PubChem (CID 171870836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).