2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile

C17H12ClN3 — CID 170856776

IUPAC2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile
SMILESCc1ccc2nc(Cl)c(C(C#N)c3ccccc3)nc2c1
InChIInChI=1S/C17H12ClN3/c1-11-7-8-14-15(9-11)20-16(17(18)21-14)13(10-19)12-5-3-2-4-6-12/h2-9,13H,1H3
InChIKeyNNWOPEMWPLAWHC-UHFFFAOYSA-N
MW293.76 g/mol
LogP4.25
Rot. Bonds2

About 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile

2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile (PubChem CID 170856776) has the molecular formula C17H12ClN3 and a molecular weight of 293.76 g/mol. Its IUPAC name is 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile
PubChem CID170856776
Molecular FormulaC17H12ClN3
Molecular Weight293.76 g/mol
Exact Mass293.07
IUPAC Name2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile
SMILESCc1ccc2nc(Cl)c(C(C#N)c3ccccc3)nc2c1
InChIInChI=1S/C17H12ClN3/c1-11-7-8-14-15(9-11)20-16(17(18)21-14)13(10-19)12-5-3-2-4-6-12/h2-9,13H,1H3
InChIKeyNNWOPEMWPLAWHC-UHFFFAOYSA-N
XLogP4.25
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile (CID 170856776) is 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile is Cc1ccc2nc(Cl)c(C(C#N)c3ccccc3)nc2c1.
What is the InChIKey of 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile?
The InChIKey is NNWOPEMWPLAWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3/c1-11-7-8-14-15(9-11)20-16(17(18)21-14)13(10-19)12-5-3-2-4-6-12/h2-9,13H,1H3.
What are the key properties of 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile?
2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile has a molecular weight of 293.76 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-7-methylquinoxalin-2-yl)-2-phenylacetonitrile is sourced from PubChem (CID 170856776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).