7-bromo-2-tert-butyl-3H-quinazolin-4-one

C12H13BrN2O — CID 135742233

IUPAC7-bromo-2-tert-butyl-3H-quinazolin-4-one
SMILESCC(C)(C)c1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C12H13BrN2O/c1-12(2,3)11-14-9-6-7(13)4-5-8(9)10(16)15-11/h4-6H,1-3H3,(H,14,15,16)
InChIKeyDFXAULFWTIUKDU-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.98
Rot. Bonds

About 7-bromo-2-tert-butyl-3H-quinazolin-4-one

7-bromo-2-tert-butyl-3H-quinazolin-4-one (PubChem CID 135742233) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 7-bromo-2-tert-butyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-2-tert-butyl-3H-quinazolin-4-one
PubChem CID135742233
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name7-bromo-2-tert-butyl-3H-quinazolin-4-one
SMILESCC(C)(C)c1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C12H13BrN2O/c1-12(2,3)11-14-9-6-7(13)4-5-8(9)10(16)15-11/h4-6H,1-3H3,(H,14,15,16)
InChIKeyDFXAULFWTIUKDU-UHFFFAOYSA-N
XLogP2.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bromo-2-tert-butyl-3H-quinazolin-4-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 7-bromo-2-tert-butyl-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-2-tert-butyl-3H-quinazolin-4-one (CID 135742233) is 7-bromo-2-tert-butyl-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-2-tert-butyl-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-2-tert-butyl-3H-quinazolin-4-one is CC(C)(C)c1nc2cc(Br)ccc2c(=O)[nH]1.
What is the InChIKey of 7-bromo-2-tert-butyl-3H-quinazolin-4-one?
The InChIKey is DFXAULFWTIUKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-12(2,3)11-14-9-6-7(13)4-5-8(9)10(16)15-11/h4-6H,1-3H3,(H,14,15,16).
What are the key properties of 7-bromo-2-tert-butyl-3H-quinazolin-4-one?
7-bromo-2-tert-butyl-3H-quinazolin-4-one has a molecular weight of 281.15 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-tert-butyl-3H-quinazolin-4-one is sourced from PubChem (CID 135742233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).