4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one

C12H12N2O — CID 3078594

IUPAC4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one
SMILESO=C1CC2CCc3ccccc3C2=NN1
InChIInChI=1S/C12H12N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,9H,5-7H2,(H,13,15)
InChIKeyOIKWDQCQKHLXLI-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.47
Rot. Bonds

About 4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one

4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one (PubChem CID 3078594) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one.

Molecular Properties

Compound Name4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one
PubChem CID3078594
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one
SMILESO=C1CC2CCc3ccccc3C2=NN1
InChIInChI=1S/C12H12N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,9H,5-7H2,(H,13,15)
InChIKeyOIKWDQCQKHLXLI-UHFFFAOYSA-N
XLogP1.47
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one?
The IUPAC name of 4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one (CID 3078594) is 4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one.
What is the SMILES notation for 4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one?
The canonical SMILES for 4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one is O=C1CC2CCc3ccccc3C2=NN1.
What is the InChIKey of 4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one?
The InChIKey is OIKWDQCQKHLXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,9H,5-7H2,(H,13,15).
What are the key properties of 4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one?
4,4a,5,6-tetrahydro-2H-benzo[h]cinnolin-3-one has a molecular weight of 200.24 g/mol, XLogP of 1.47, 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-tetrahydro-2H-benzo[h]cinnolin-3-one is sourced from PubChem (CID 3078594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).