3-(2-chloroquinolin-6-yl)prop-2-enenitrile

C12H7ClN2 — CID 169484090

IUPAC3-(2-chloroquinolin-6-yl)prop-2-enenitrile
SMILESN#CC=Cc1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C12H7ClN2/c13-12-6-4-10-8-9(2-1-7-14)3-5-11(10)15-12/h1-6,8H
InChIKeyOJFNPUODLZLJIA-UHFFFAOYSA-N
MW214.66 g/mol
LogP3.42
Rot. Bonds1

About 3-(2-chloroquinolin-6-yl)prop-2-enenitrile

3-(2-chloroquinolin-6-yl)prop-2-enenitrile (PubChem CID 169484090) has the molecular formula C12H7ClN2 and a molecular weight of 214.66 g/mol. Its IUPAC name is 3-(2-chloroquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chloroquinolin-6-yl)prop-2-enenitrile
PubChem CID169484090
Molecular FormulaC12H7ClN2
Molecular Weight214.66 g/mol
Exact Mass214.03
IUPAC Name3-(2-chloroquinolin-6-yl)prop-2-enenitrile
SMILESN#CC=Cc1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C12H7ClN2/c13-12-6-4-10-8-9(2-1-7-14)3-5-11(10)15-12/h1-6,8H
InChIKeyOJFNPUODLZLJIA-UHFFFAOYSA-N
XLogP3.42
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.66
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroquinolin-6-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-chloroquinolin-6-yl)prop-2-enenitrile (CID 169484090) is 3-(2-chloroquinolin-6-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-chloroquinolin-6-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-chloroquinolin-6-yl)prop-2-enenitrile is N#CC=Cc1ccc2nc(Cl)ccc2c1.
What is the InChIKey of 3-(2-chloroquinolin-6-yl)prop-2-enenitrile?
The InChIKey is OJFNPUODLZLJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2/c13-12-6-4-10-8-9(2-1-7-14)3-5-11(10)15-12/h1-6,8H.
What are the key properties of 3-(2-chloroquinolin-6-yl)prop-2-enenitrile?
3-(2-chloroquinolin-6-yl)prop-2-enenitrile has a molecular weight of 214.66 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 169484090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).