2-propan-2-yl-4aH-quinazolin-4-one

C11H12N2O — CID 76845207

IUPAC2-propan-2-yl-4aH-quinazolin-4-one
SMILESCC(C)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C11H12N2O/c1-7(2)10-12-9-6-4-3-5-8(9)11(14)13-10/h3-8H,1-2H3
InChIKeyVFXQQRMZXOKGCW-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.76
Rot. Bonds1

About 2-propan-2-yl-4aH-quinazolin-4-one

2-propan-2-yl-4aH-quinazolin-4-one (PubChem CID 76845207) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-propan-2-yl-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-propan-2-yl-4aH-quinazolin-4-one
PubChem CID76845207
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-propan-2-yl-4aH-quinazolin-4-one
SMILESCC(C)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C11H12N2O/c1-7(2)10-12-9-6-4-3-5-8(9)11(14)13-10/h3-8H,1-2H3
InChIKeyVFXQQRMZXOKGCW-UHFFFAOYSA-N
XLogP1.76
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-Fluoroquinazolin-4(4aH)-one
CID 71304042
2-chloro-7-fluoro-4aH-quinazolin-4-one
CID 71302517
2-chloro-6-fluoro-4aH-quinazolin-4-one
CID 71650346
6-Fluoro-4(4aH)-quinazolinone
CID 71650446
7-fluoro-6-methyl-4aH-quinazolin-4-one
CID 72245701
5,8-difluoro-4aH-quinazolin-4-one
CID 72534678
6,7-difluoro-2-methyl-4aH-quinazolin-4-one
CID 72556741
5,7-difluoro-4aH-quinazolin-4-one
CID 73158524
5-methyl-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73866466
2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 73882502
7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 75216199
5-fluoro-4aH-quinazolin-4-one
CID 77520033

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4aH-quinazolin-4-one?
The IUPAC name of 2-propan-2-yl-4aH-quinazolin-4-one (CID 76845207) is 2-propan-2-yl-4aH-quinazolin-4-one.
What is the SMILES notation for 2-propan-2-yl-4aH-quinazolin-4-one?
The canonical SMILES for 2-propan-2-yl-4aH-quinazolin-4-one is CC(C)C1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 2-propan-2-yl-4aH-quinazolin-4-one?
The InChIKey is VFXQQRMZXOKGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-7(2)10-12-9-6-4-3-5-8(9)11(14)13-10/h3-8H,1-2H3.
What are the key properties of 2-propan-2-yl-4aH-quinazolin-4-one?
2-propan-2-yl-4aH-quinazolin-4-one has a molecular weight of 188.23 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4aH-quinazolin-4-one is sourced from PubChem (CID 76845207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).