6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid

C10H9ClN2O4 — CID 171901389

IUPAC6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
SMILESN#CCC(O)C(O)c1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C10H9ClN2O4/c11-7-2-1-5(8(13-7)10(16)17)9(15)6(14)3-4-12/h1-2,6,9,14-15H,3H2,(H,16,17)
InChIKeyRWFRZVTWRNQPIA-UHFFFAOYSA-N
MW256.64 g/mol
LogP0.74
Rot. Bonds4

About 6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid

6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid (PubChem CID 171901389) has the molecular formula C10H9ClN2O4 and a molecular weight of 256.64 g/mol. Its IUPAC name is 6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
PubChem CID171901389
Molecular FormulaC10H9ClN2O4
Molecular Weight256.64 g/mol
Exact Mass256.03
IUPAC Name6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
SMILESN#CCC(O)C(O)c1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C10H9ClN2O4/c11-7-2-1-5(8(13-7)10(16)17)9(15)6(14)3-4-12/h1-2,6,9,14-15H,3H2,(H,16,17)
InChIKeyRWFRZVTWRNQPIA-UHFFFAOYSA-N
XLogP0.74
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-1,2-dihydroxypropyl)-6-chloropyridine-2-carboxylic acid
CID 170828444
3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid
CID 171883472
6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid
CID 171866522
6-chloro-3-propan-2-ylpyridine-2-carboxylic acid
CID 84721154
4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
CID 171901327
6-amino-5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901343
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
3,6-dichloro-N-[(2S)-1-cyanopropan-2-yl]-N-methylpyridine-2-carboxamide
CID 95034090
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877711
4-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 171901062

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid (CID 171901389) is 6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid is N#CCC(O)C(O)c1ccc(Cl)nc1C(=O)O.
What is the InChIKey of 6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid?
The InChIKey is RWFRZVTWRNQPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4/c11-7-2-1-5(8(13-7)10(16)17)9(15)6(14)3-4-12/h1-2,6,9,14-15H,3H2,(H,16,17).
What are the key properties of 6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid?
6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid has a molecular weight of 256.64 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 171901389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).