3-chloro-3-pyridin-3-ylprop-2-enenitrile

C8H5ClN2 — CID 74864132

IUPAC3-chloro-3-pyridin-3-ylprop-2-enenitrile
SMILESN#CC=C(Cl)c1cccnc1
InChIInChI=1S/C8H5ClN2/c9-8(3-4-10)7-2-1-5-11-6-7/h1-3,5-6H
InChIKeyPYHKZCXDLOKYLY-UHFFFAOYSA-N
MW164.59 g/mol
LogP2.18
Rot. Bonds1

About 3-chloro-3-pyridin-3-ylprop-2-enenitrile

3-chloro-3-pyridin-3-ylprop-2-enenitrile (PubChem CID 74864132) has the molecular formula C8H5ClN2 and a molecular weight of 164.59 g/mol. Its IUPAC name is 3-chloro-3-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-pyridin-3-ylprop-2-enenitrile
PubChem CID74864132
Molecular FormulaC8H5ClN2
Molecular Weight164.59 g/mol
Exact Mass164.01
IUPAC Name3-chloro-3-pyridin-3-ylprop-2-enenitrile
SMILESN#CC=C(Cl)c1cccnc1
InChIInChI=1S/C8H5ClN2/c9-8(3-4-10)7-2-1-5-11-6-7/h1-3,5-6H
InChIKeyPYHKZCXDLOKYLY-UHFFFAOYSA-N
XLogP2.18
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-3-pyridin-3-ylprop-2-enenitrile
CID 66602387
3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 91475354
(Z)-3-(4-methylphenyl)-3-pyridin-3-ylprop-2-enenitrile
CID 12037398
[(Z)-3-chloro-3-pyridin-3-ylprop-2-enylidene]-dimethylazanium
CID 10059764
(E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523322
2-[methoxy(pyridin-3-yl)methylidene]propanedinitrile
CID 22308718
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile
CID 80523437
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-2-ylprop-2-enenitrile
CID 80523230
3-oxo-3-pyridin-3-ylpropanoyl chloride
CID 23438608
(2Z)-2-hydroxyimino-2-pyridin-3-ylacetonitrile
CID 15180171
(Z)-2-pyridin-3-yl-3-pyridin-4-ylprop-2-enenitrile
CID 19707387
N-[cyano(pyridin-3-yl)methyl]pyridine-3-carboxamide
CID 82117028

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-pyridin-3-ylprop-2-enenitrile (CID 74864132) is 3-chloro-3-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-pyridin-3-ylprop-2-enenitrile is N#CC=C(Cl)c1cccnc1.
What is the InChIKey of 3-chloro-3-pyridin-3-ylprop-2-enenitrile?
The InChIKey is PYHKZCXDLOKYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2/c9-8(3-4-10)7-2-1-5-11-6-7/h1-3,5-6H.
What are the key properties of 3-chloro-3-pyridin-3-ylprop-2-enenitrile?
3-chloro-3-pyridin-3-ylprop-2-enenitrile has a molecular weight of 164.59 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 74864132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).