5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile

C9H9ClN2O2 — CID 171861687

IUPAC5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile
SMILESN#Cc1cncc(C(O)C(O)CCl)c1
InChIInChI=1S/C9H9ClN2O2/c10-2-8(13)9(14)7-1-6(3-11)4-12-5-7/h1,4-5,8-9,13-14H,2H2
InChIKeyOBSZADONDIATFH-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.59
Rot. Bonds3

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

5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile (PubChem CID 171861687) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile
PubChem CID171861687
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile
SMILESN#Cc1cncc(C(O)C(O)CCl)c1
InChIInChI=1S/C9H9ClN2O2/c10-2-8(13)9(14)7-1-6(3-11)4-12-5-7/h1,4-5,8-9,13-14H,2H2
InChIKeyOBSZADONDIATFH-UHFFFAOYSA-N
XLogP0.59
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171900618
5-(4-amino-1,2-dihydroxybutyl)pyridine-3-carbonitrile
CID 171880909
3-(3-chloro-1,2-dihydroxypropyl)-5-fluorobenzonitrile
CID 171862066
5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carboxamide
CID 171862032
5-[(1S)-1-aminopropyl]pyridine-3-carbonitrile
CID 130664792
5-(1-amino-2-oxopropyl)pyridine-3-carbonitrile
CID 55292710
9H-fluoren-9-ylmethyl N-[4-(5-cyano-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886285
4-(5-bromo-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171902022
4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol
CID 171893571
5-[(1R)-1-aminopentyl]pyridine-3-carbonitrile
CID 55263350
3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzonitrile
CID 171894441
4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
CID 171891473

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile (CID 171861687) is 5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile is N#Cc1cncc(C(O)C(O)CCl)c1.
What is the InChIKey of 5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
The InChIKey is OBSZADONDIATFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-2-8(13)9(14)7-1-6(3-11)4-12-5-7/h1,4-5,8-9,13-14H,2H2.
What are the key properties of 5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile?
5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile has a molecular weight of 212.64 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-1,2-dihydroxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171861687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).