4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one

C8H12N2O — CID 14363885

IUPAC4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one
SMILESO=C1CC2CCCCC2=NN1
InChIInChI=1S/C8H12N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h6H,1-5H2,(H,10,11)
InChIKeyIQFSAXTWECTQKQ-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.05
Rot. Bonds

About 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one

4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one (PubChem CID 14363885) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one.

Molecular Properties

Compound Name4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one
PubChem CID14363885
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one
SMILESO=C1CC2CCCCC2=NN1
InChIInChI=1S/C8H12N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h6H,1-5H2,(H,10,11)
InChIKeyIQFSAXTWECTQKQ-UHFFFAOYSA-N
XLogP1.05
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-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 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one?
The IUPAC name of 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one (CID 14363885) is 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one.
What is the SMILES notation for 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one?
The canonical SMILES for 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one is O=C1CC2CCCCC2=NN1.
What is the InChIKey of 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one?
The InChIKey is IQFSAXTWECTQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h6H,1-5H2,(H,10,11).
What are the key properties of 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one?
4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one has a molecular weight of 152.20 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one is sourced from PubChem (CID 14363885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).