2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid

C9H8N2O4 — CID 171870325

IUPAC2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid
SMILESN#CC(O)C(O)c1ncccc1C(=O)O
InChIInChI=1S/C9H8N2O4/c10-4-6(12)8(13)7-5(9(14)15)2-1-3-11-7/h1-3,6,8,12-13H,(H,14,15)
InChIKeyUIDBCTIVWWECBN-UHFFFAOYSA-N
MW208.17 g/mol
LogP-0.30
Rot. Bonds3

About 2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid

2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid (PubChem CID 171870325) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid
PubChem CID171870325
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid
SMILESN#CC(O)C(O)c1ncccc1C(=O)O
InChIInChI=1S/C9H8N2O4/c10-4-6(12)8(13)7-5(9(14)15)2-1-3-11-7/h1-3,6,8,12-13H,(H,14,15)
InChIKeyUIDBCTIVWWECBN-UHFFFAOYSA-N
XLogP-0.30
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-0.30
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

2-(2-carboxy-1,2-dihydroxyethyl)pyridine-3-carboxylic acid
CID 170824061
2,3-dihydroxy-3-(3-hydroxy-2-pyridinyl)propanenitrile
CID 171869735
2-(dihydroxymethyl)pyridine-3-carboxylic acid
CID 91298462
2-(4-amino-1,2-dihydroxybutyl)pyridine-3-carboxylic acid
CID 171881352
2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylic acid
CID 171866199
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540
2-(1-amino-2-hydroxyethyl)pyridine-3-carboxylic acid
CID 55293543
3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869707
2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]pyridine-3-carboxylic acid
CID 171856017
pyridine-2,3-dicarboxylic acid
CID 1066
2-[1-(2-carbamoylhydrazinyl)ethyl]pyridine-3-carboxylic acid
CID 174445183
pyridine-2,3-dicarboxylic acid;hydrofluoride
CID 159031685

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid (CID 171870325) is 2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid is N#CC(O)C(O)c1ncccc1C(=O)O.
What is the InChIKey of 2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid?
The InChIKey is UIDBCTIVWWECBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c10-4-6(12)8(13)7-5(9(14)15)2-1-3-11-7/h1-3,6,8,12-13H,(H,14,15).
What are the key properties of 2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid?
2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid has a molecular weight of 208.17 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-1,2-dihydroxyethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 171870325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).