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

C9H14N2O — CID 59652331

IUPAC2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
SMILESCC1=NC2CCCCC2C(=O)N1
InChIInChI=1S/C9H14N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h7-8H,2-5H2,1H3,(H,10,11,12)
InChIKeyBISXDJXYVNMWFU-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.09
Rot. Bonds

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

2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one (PubChem CID 59652331) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
PubChem CID59652331
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
SMILESCC1=NC2CCCCC2C(=O)N1
InChIInChI=1S/C9H14N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h7-8H,2-5H2,1H3,(H,10,11,12)
InChIKeyBISXDJXYVNMWFU-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one (CID 59652331) is 2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one is CC1=NC2CCCCC2C(=O)N1.
What is the InChIKey of 2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
The InChIKey is BISXDJXYVNMWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h7-8H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one has a molecular weight of 166.22 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one is sourced from PubChem (CID 59652331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).