2-chloro-5,8-dimethylquinoline-3-carbonitrile

C12H9ClN2 — CID 865184

IUPAC2-chloro-5,8-dimethylquinoline-3-carbonitrile
SMILESCc1ccc(C)c2nc(Cl)c(C#N)cc12
InChIInChI=1S/C12H9ClN2/c1-7-3-4-8(2)11-10(7)5-9(6-14)12(13)15-11/h3-5H,1-2H3
InChIKeySXMZARFPNUVUNV-UHFFFAOYSA-N
MW216.67 g/mol
LogP3.38
Rot. Bonds

About 2-chloro-5,8-dimethylquinoline-3-carbonitrile

2-chloro-5,8-dimethylquinoline-3-carbonitrile (PubChem CID 865184) has the molecular formula C12H9ClN2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-chloro-5,8-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-5,8-dimethylquinoline-3-carbonitrile
PubChem CID865184
Molecular FormulaC12H9ClN2
Molecular Weight216.67 g/mol
Exact Mass216.05
IUPAC Name2-chloro-5,8-dimethylquinoline-3-carbonitrile
SMILESCc1ccc(C)c2nc(Cl)c(C#N)cc12
InChIInChI=1S/C12H9ClN2/c1-7-3-4-8(2)11-10(7)5-9(6-14)12(13)15-11/h3-5H,1-2H3
InChIKeySXMZARFPNUVUNV-UHFFFAOYSA-N
XLogP3.38
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 53.38
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-chloro-5,8-dimethylquinoline-3-carbonitrile?
The IUPAC name of 2-chloro-5,8-dimethylquinoline-3-carbonitrile (CID 865184) is 2-chloro-5,8-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 2-chloro-5,8-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 2-chloro-5,8-dimethylquinoline-3-carbonitrile is Cc1ccc(C)c2nc(Cl)c(C#N)cc12.
What is the InChIKey of 2-chloro-5,8-dimethylquinoline-3-carbonitrile?
The InChIKey is SXMZARFPNUVUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2/c1-7-3-4-8(2)11-10(7)5-9(6-14)12(13)15-11/h3-5H,1-2H3.
What are the key properties of 2-chloro-5,8-dimethylquinoline-3-carbonitrile?
2-chloro-5,8-dimethylquinoline-3-carbonitrile has a molecular weight of 216.67 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,8-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 865184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).