4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one

C12H12N2O — CID 57080960

IUPAC4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one
SMILESO=C1CC2C=CC3C=CC=CC3C2=NN1
InChIInChI=1S/C12H12N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-6,8-10H,7H2,(H,13,15)
InChIKeyPWSLQKVMVHFVFZ-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.41
Rot. Bonds

About 4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one

4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one (PubChem CID 57080960) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one.

Molecular Properties

Compound Name4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one
PubChem CID57080960
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one
SMILESO=C1CC2C=CC3C=CC=CC3C2=NN1
InChIInChI=1S/C12H12N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-6,8-10H,7H2,(H,13,15)
InChIKeyPWSLQKVMVHFVFZ-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 59017271
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CID 88388744
3-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 142842094
4-methyl-3-(4-methylbenzene-5-id-1-yl)-4,5-dihydro-1H-pyridazin-6-one;yttrium
CID 159997452
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CID 163798107
3-(4-aminocyclohexa-1,3-dien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 163925104
4-[(6E)-nona-4,6-dien-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 173331161
4-nona-4,6-dien-3-yl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 173331162

Frequently Asked Questions

What is the IUPAC name of 4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one?
The IUPAC name of 4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one (CID 57080960) is 4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one.
What is the SMILES notation for 4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one?
The canonical SMILES for 4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one is O=C1CC2C=CC3C=CC=CC3C2=NN1.
What is the InChIKey of 4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one?
The InChIKey is PWSLQKVMVHFVFZ-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/h1-6,8-10H,7H2,(H,13,15).
What are the key properties of 4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one?
4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one has a molecular weight of 200.24 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,6a,10a-tetrahydro-2H-benzo[h]cinnolin-3-one is sourced from PubChem (CID 57080960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).