4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one

C11H18N2O — CID 2866904

IUPAC4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one
SMILESCC(C)C1=C2CCCCC2NC(=O)N1
InChIInChI=1S/C11H18N2O/c1-7(2)10-8-5-3-4-6-9(8)12-11(14)13-10/h7,9H,3-6H2,1-2H3,(H2,12,13,14)
InChIKeyKOLDAQYFFQGZJS-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.15
Rot. Bonds1

About 4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one

4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one (PubChem CID 2866904) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one
PubChem CID2866904
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one
SMILESCC(C)C1=C2CCCCC2NC(=O)N1
InChIInChI=1S/C11H18N2O/c1-7(2)10-8-5-3-4-6-9(8)12-11(14)13-10/h7,9H,3-6H2,1-2H3,(H2,12,13,14)
InChIKeyKOLDAQYFFQGZJS-UHFFFAOYSA-N
XLogP2.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one?
The IUPAC name of 4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one (CID 2866904) is 4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one.
What is the SMILES notation for 4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one?
The canonical SMILES for 4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one is CC(C)C1=C2CCCCC2NC(=O)N1.
What is the InChIKey of 4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one?
The InChIKey is KOLDAQYFFQGZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-7(2)10-8-5-3-4-6-9(8)12-11(14)13-10/h7,9H,3-6H2,1-2H3,(H2,12,13,14).
What are the key properties of 4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one?
4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one has a molecular weight of 194.28 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-quinazolin-2-one is sourced from PubChem (CID 2866904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).