6-chloro-4aH-cinnolin-4-one

C8H5ClN2O — CID 76848715

IUPAC6-chloro-4aH-cinnolin-4-one
SMILESO=C1C=NN=C2C=CC(Cl)=CC12
InChIInChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)4-10-11-7/h1-4,6H
InChIKeyAZHOBHWUSYMQAC-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.30
Rot. Bonds

About 6-chloro-4aH-cinnolin-4-one

6-chloro-4aH-cinnolin-4-one (PubChem CID 76848715) has the molecular formula C8H5ClN2O and a molecular weight of 180.59 g/mol. Its IUPAC name is 6-chloro-4aH-cinnolin-4-one.

Molecular Properties

Compound Name6-chloro-4aH-cinnolin-4-one
PubChem CID76848715
Molecular FormulaC8H5ClN2O
Molecular Weight180.59 g/mol
Exact Mass180.01
IUPAC Name6-chloro-4aH-cinnolin-4-one
SMILESO=C1C=NN=C2C=CC(Cl)=CC12
InChIInChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)4-10-11-7/h1-4,6H
InChIKeyAZHOBHWUSYMQAC-UHFFFAOYSA-N
XLogP1.30
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-chloro-4aH-cinnolin-4-one 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 6-chloro-4aH-cinnolin-4-one?
The IUPAC name of 6-chloro-4aH-cinnolin-4-one (CID 76848715) is 6-chloro-4aH-cinnolin-4-one.
What is the SMILES notation for 6-chloro-4aH-cinnolin-4-one?
The canonical SMILES for 6-chloro-4aH-cinnolin-4-one is O=C1C=NN=C2C=CC(Cl)=CC12.
What is the InChIKey of 6-chloro-4aH-cinnolin-4-one?
The InChIKey is AZHOBHWUSYMQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)4-10-11-7/h1-4,6H.
What are the key properties of 6-chloro-4aH-cinnolin-4-one?
6-chloro-4aH-cinnolin-4-one has a molecular weight of 180.59 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4aH-cinnolin-4-one is sourced from PubChem (CID 76848715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).