1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride

C15H11ClN2O — CID 22024949

IUPAC1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride
SMILESCc1cn(-c2nccc3ccccc23)cc1C(=O)Cl
InChIInChI=1S/C15H11ClN2O/c1-10-8-18(9-13(10)14(16)19)15-12-5-3-2-4-11(12)6-7-17-15/h2-9H,1H3
InChIKeyGQBLWWJTIWFOBQ-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.71
Rot. Bonds2

About 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride

1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride (PubChem CID 22024949) has the molecular formula C15H11ClN2O and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride.

Molecular Properties

Compound Name1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride
PubChem CID22024949
Molecular FormulaC15H11ClN2O
Molecular Weight270.72 g/mol
Exact Mass270.06
IUPAC Name1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride
SMILESCc1cn(-c2nccc3ccccc23)cc1C(=O)Cl
InChIInChI=1S/C15H11ClN2O/c1-10-8-18(9-13(10)14(16)19)15-12-5-3-2-4-11(12)6-7-17-15/h2-9H,1H3
InChIKeyGQBLWWJTIWFOBQ-UHFFFAOYSA-N
XLogP3.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride 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 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride?
The IUPAC name of 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride (CID 22024949) is 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride.
What is the SMILES notation for 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride?
The canonical SMILES for 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride is Cc1cn(-c2nccc3ccccc23)cc1C(=O)Cl.
What is the InChIKey of 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride?
The InChIKey is GQBLWWJTIWFOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O/c1-10-8-18(9-13(10)14(16)19)15-12-5-3-2-4-11(12)6-7-17-15/h2-9H,1H3.
What are the key properties of 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride?
1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride has a molecular weight of 270.72 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-4-methylpyrrole-3-carbonyl chloride is sourced from PubChem (CID 22024949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).