6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile

C9H9ClN2O3 — CID 170817826

IUPAC6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(Cl)c(C(O)C(O)CO)c1
InChIInChI=1S/C9H9ClN2O3/c10-9-6(8(15)7(14)4-13)1-5(2-11)3-12-9/h1,3,7-8,13-15H,4H2
InChIKeyDIZJDWPNLCTPTD-UHFFFAOYSA-N
MW228.63 g/mol
LogP-0.01
Rot. Bonds3

About 6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile

6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile (PubChem CID 170817826) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is 6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile
PubChem CID170817826
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(Cl)c(C(O)C(O)CO)c1
InChIInChI=1S/C9H9ClN2O3/c10-9-6(8(15)7(14)4-13)1-5(2-11)3-12-9/h1,3,7-8,13-15H,4H2
InChIKeyDIZJDWPNLCTPTD-UHFFFAOYSA-N
XLogP-0.01
TPSA97.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 5-0.01
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

6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
CID 171874060
S-[4-(2-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875852
tert-butyl N-[3-(2-chloro-5-cyano-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832083
1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171875194
4-amino-1-(5-bromo-2-chloro-3-pyridinyl)butane-1,2-diol
CID 171882359
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817915
1-(5-chloro-2-fluoro-3-pyridinyl)propane-1,2,3-triol
CID 170817616
4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
CID 171874110
5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171900618
2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817886
5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171861687

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile (CID 170817826) is 6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile is N#Cc1cnc(Cl)c(C(O)C(O)CO)c1.
What is the InChIKey of 6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile?
The InChIKey is DIZJDWPNLCTPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c10-9-6(8(15)7(14)4-13)1-5(2-11)3-12-9/h1,3,7-8,13-15H,4H2.
What are the key properties of 6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile?
6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile has a molecular weight of 228.63 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(1,2,3-trihydroxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 170817826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).