3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one

C16H15BrN2O — CID 701683

IUPAC3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one
SMILESCC1(C)Nc2ccccc2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O/c1-16(2)18-14-6-4-3-5-13(14)15(20)19(16)12-9-7-11(17)8-10-12/h3-10,18H,1-2H3
InChIKeyDQOQCMQXBOGZGD-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.26
Rot. Bonds1

About 3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one

3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one (PubChem CID 701683) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one
PubChem CID701683
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one
SMILESCC1(C)Nc2ccccc2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O/c1-16(2)18-14-6-4-3-5-13(14)15(20)19(16)12-9-7-11(17)8-10-12/h3-10,18H,1-2H3
InChIKeyDQOQCMQXBOGZGD-UHFFFAOYSA-N
XLogP4.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one (CID 701683) is 3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one is CC1(C)Nc2ccccc2C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one?
The InChIKey is DQOQCMQXBOGZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-16(2)18-14-6-4-3-5-13(14)15(20)19(16)12-9-7-11(17)8-10-12/h3-10,18H,1-2H3.
What are the key properties of 3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one?
3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one has a molecular weight of 331.21 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2,2-dimethyl-1H-quinazolin-4-one is sourced from PubChem (CID 701683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).