2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile

C13H9ClN2 — CID 118991527

IUPAC2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile
SMILESN#CCc1c(-c2ccccc2)ccnc1Cl
InChIInChI=1S/C13H9ClN2/c14-13-12(6-8-15)11(7-9-16-13)10-4-2-1-3-5-10/h1-5,7,9H,6H2
InChIKeyRPQIZWWGMWDYJP-UHFFFAOYSA-N
MW228.68 g/mol
LogP3.47
Rot. Bonds2

About 2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile

2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile (PubChem CID 118991527) has the molecular formula C13H9ClN2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile
PubChem CID118991527
Molecular FormulaC13H9ClN2
Molecular Weight228.68 g/mol
Exact Mass228.05
IUPAC Name2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile
SMILESN#CCc1c(-c2ccccc2)ccnc1Cl
InChIInChI=1S/C13H9ClN2/c14-13-12(6-8-15)11(7-9-16-13)10-4-2-1-3-5-10/h1-5,7,9H,6H2
InChIKeyRPQIZWWGMWDYJP-UHFFFAOYSA-N
XLogP3.47
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile (CID 118991527) is 2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile is N#CCc1c(-c2ccccc2)ccnc1Cl.
What is the InChIKey of 2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile?
The InChIKey is RPQIZWWGMWDYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2/c14-13-12(6-8-15)11(7-9-16-13)10-4-2-1-3-5-10/h1-5,7,9H,6H2.
What are the key properties of 2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile?
2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile has a molecular weight of 228.68 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-phenyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 118991527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).