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

C9H14N2O — CID 139680163

IUPAC4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one
SMILESCC1C(=O)NN=C2CCCCC21
InChIInChI=1S/C9H14N2O/c1-6-7-4-2-3-5-8(7)10-11-9(6)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyGAACDBJQXHISOQ-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.30
Rot. Bonds

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

4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one (PubChem CID 139680163) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one.

Molecular Properties

Compound Name4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one
PubChem CID139680163
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one
SMILESCC1C(=O)NN=C2CCCCC21
InChIInChI=1S/C9H14N2O/c1-6-7-4-2-3-5-8(7)10-11-9(6)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyGAACDBJQXHISOQ-UHFFFAOYSA-N
XLogP1.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one?
The IUPAC name of 4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one (CID 139680163) is 4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one.
What is the SMILES notation for 4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one?
The canonical SMILES for 4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one is CC1C(=O)NN=C2CCCCC21.
What is the InChIKey of 4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one?
The InChIKey is GAACDBJQXHISOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6-7-4-2-3-5-8(7)10-11-9(6)12/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of 4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one?
4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4,4a,5,6,7,8-hexahydro-2H-cinnolin-3-one is sourced from PubChem (CID 139680163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).