3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one

C9H14N2O — CID 91447042

IUPAC3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one
SMILESCN1CC2CCCCC2=NC1=O
InChIInChI=1S/C9H14N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h7H,2-6H2,1H3
InChIKeyTZRVLXKMVZBGDU-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.68
Rot. Bonds

About 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one

3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one (PubChem CID 91447042) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one.

Molecular Properties

Compound Name3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one
PubChem CID91447042
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one
SMILESCN1CC2CCCCC2=NC1=O
InChIInChI=1S/C9H14N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h7H,2-6H2,1H3
InChIKeyTZRVLXKMVZBGDU-UHFFFAOYSA-N
XLogP1.68
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-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 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one?
The IUPAC name of 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one (CID 91447042) is 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one.
What is the SMILES notation for 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one?
The canonical SMILES for 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one is CN1CC2CCCCC2=NC1=O.
What is the InChIKey of 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one?
The InChIKey is TZRVLXKMVZBGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h7H,2-6H2,1H3.
What are the key properties of 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one?
3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,4a,5,6,7,8-hexahydroquinazolin-2-one is sourced from PubChem (CID 91447042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).