2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile

C12H8ClN3 — CID 119025199

IUPAC2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile
SMILESN#CCc1cc(Cl)nc(-c2ccncc2)c1
InChIInChI=1S/C12H8ClN3/c13-12-8-9(1-4-14)7-11(16-12)10-2-5-15-6-3-10/h2-3,5-8H,1H2
InChIKeyHJRVDUGQNJZMPN-UHFFFAOYSA-N
MW229.67 g/mol
LogP2.86
Rot. Bonds2

About 2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile

2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile (PubChem CID 119025199) has the molecular formula C12H8ClN3 and a molecular weight of 229.67 g/mol. Its IUPAC name is 2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile
PubChem CID119025199
Molecular FormulaC12H8ClN3
Molecular Weight229.67 g/mol
Exact Mass229.04
IUPAC Name2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile
SMILESN#CCc1cc(Cl)nc(-c2ccncc2)c1
InChIInChI=1S/C12H8ClN3/c13-12-8-9(1-4-14)7-11(16-12)10-2-5-15-6-3-10/h2-3,5-8H,1H2
InChIKeyHJRVDUGQNJZMPN-UHFFFAOYSA-N
XLogP2.86
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-6-pyridin-4-yl-4-pyridinyl)acetonitrile?
The IUPAC name of 2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile (CID 119025199) is 2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile is N#CCc1cc(Cl)nc(-c2ccncc2)c1.
What is the InChIKey of 2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile?
The InChIKey is HJRVDUGQNJZMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3/c13-12-8-9(1-4-14)7-11(16-12)10-2-5-15-6-3-10/h2-3,5-8H,1H2.
What are the key properties of 2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile?
2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile has a molecular weight of 229.67 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-pyridin-4-yl-4-pyridinyl)acetonitrile is sourced from PubChem (CID 119025199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).