2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile

C13H10ClFN2 — CID 137434420

IUPAC2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile
SMILESCCc1cc(F)c2nc(Cl)c(C#N)c(C)c2c1
InChIInChI=1S/C13H10ClFN2/c1-3-8-4-9-7(2)10(6-16)13(14)17-12(9)11(15)5-8/h4-5H,3H2,1-2H3
InChIKeyMMUDSLNNABPZQY-UHFFFAOYSA-N
MW248.69 g/mol
LogP3.77
Rot. Bonds1

About 2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile

2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile (PubChem CID 137434420) has the molecular formula C13H10ClFN2 and a molecular weight of 248.69 g/mol. Its IUPAC name is 2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile
PubChem CID137434420
Molecular FormulaC13H10ClFN2
Molecular Weight248.69 g/mol
Exact Mass248.05
IUPAC Name2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile
SMILESCCc1cc(F)c2nc(Cl)c(C#N)c(C)c2c1
InChIInChI=1S/C13H10ClFN2/c1-3-8-4-9-7(2)10(6-16)13(14)17-12(9)11(15)5-8/h4-5H,3H2,1-2H3
InChIKeyMMUDSLNNABPZQY-UHFFFAOYSA-N
XLogP3.77
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile 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-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile?
The IUPAC name of 2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile (CID 137434420) is 2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile is CCc1cc(F)c2nc(Cl)c(C#N)c(C)c2c1.
What is the InChIKey of 2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile?
The InChIKey is MMUDSLNNABPZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2/c1-3-8-4-9-7(2)10(6-16)13(14)17-12(9)11(15)5-8/h4-5H,3H2,1-2H3.
What are the key properties of 2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile?
2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile has a molecular weight of 248.69 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-8-fluoro-4-methylquinoline-3-carbonitrile is sourced from PubChem (CID 137434420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).