2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one

C8H14N2O — CID 123183172

IUPAC2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one
SMILESO=C1CC2CCCCC2NN1
InChIInChI=1S/C8H14N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h6-7,9H,1-5H2,(H,10,11)
InChIKeyJSLHPNPQELVXDF-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.57
Rot. Bonds

About 2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one

2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one (PubChem CID 123183172) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one.

Molecular Properties

Compound Name2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one
PubChem CID123183172
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one
SMILESO=C1CC2CCCCC2NN1
InChIInChI=1S/C8H14N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h6-7,9H,1-5H2,(H,10,11)
InChIKeyJSLHPNPQELVXDF-UHFFFAOYSA-N
XLogP0.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one?
The IUPAC name of 2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one (CID 123183172) is 2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one.
What is the SMILES notation for 2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one?
The canonical SMILES for 2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one is O=C1CC2CCCCC2NN1.
What is the InChIKey of 2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one?
The InChIKey is JSLHPNPQELVXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one?
2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one has a molecular weight of 154.21 g/mol, XLogP of 0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4a,5,6,7,8,8a-octahydro-1H-cinnolin-3-one is sourced from PubChem (CID 123183172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).