2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile

C13H9ClN2 — CID 2764123

IUPAC2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)c1cccc(Cl)n1
InChIInChI=1S/C13H9ClN2/c14-13-8-4-7-12(16-13)11(9-15)10-5-2-1-3-6-10/h1-8,11H
InChIKeyGETLPXGITMSNKU-UHFFFAOYSA-N
MW228.68 g/mol
LogP3.39
Rot. Bonds2

About 2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile

2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile (PubChem CID 2764123) has the molecular formula C13H9ClN2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile
PubChem CID2764123
Molecular FormulaC13H9ClN2
Molecular Weight228.68 g/mol
Exact Mass228.05
IUPAC Name2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)c1cccc(Cl)n1
InChIInChI=1S/C13H9ClN2/c14-13-8-4-7-12(16-13)11(9-15)10-5-2-1-3-6-10/h1-8,11H
InChIKeyGETLPXGITMSNKU-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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-(6-chloro-2-pyridinyl)-2-phenylacetonitrile?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile (CID 2764123) is 2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile is N#CC(c1ccccc1)c1cccc(Cl)n1.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile?
The InChIKey is GETLPXGITMSNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2/c14-13-8-4-7-12(16-13)11(9-15)10-5-2-1-3-6-10/h1-8,11H.
What are the key properties of 2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile?
2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile has a molecular weight of 228.68 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-pyridinyl)-2-phenylacetonitrile is sourced from PubChem (CID 2764123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).