2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one

C16H14BrClN2O — CID 115568165

IUPAC2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(-c3ccc(Cl)c(Br)c3)nc2C1
InChIInChI=1S/C16H14BrClN2O/c1-16(2)6-13-10(14(21)7-16)8-19-15(20-13)9-3-4-12(18)11(17)5-9/h3-5,8H,6-7H2,1-2H3
InChIKeyHDGOWWXLMMUYRI-UHFFFAOYSA-N
MW365.66 g/mol
LogP4.71
Rot. Bonds1

About 2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one

2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one (PubChem CID 115568165) has the molecular formula C16H14BrClN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
PubChem CID115568165
Molecular FormulaC16H14BrClN2O
Molecular Weight365.66 g/mol
Exact Mass364.00
IUPAC Name2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2cnc(-c3ccc(Cl)c(Br)c3)nc2C1
InChIInChI=1S/C16H14BrClN2O/c1-16(2)6-13-10(14(21)7-16)8-19-15(20-13)9-3-4-12(18)11(17)5-9/h3-5,8H,6-7H2,1-2H3
InChIKeyHDGOWWXLMMUYRI-UHFFFAOYSA-N
XLogP4.71
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one (CID 115568165) is 2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one is CC1(C)CC(=O)c2cnc(-c3ccc(Cl)c(Br)c3)nc2C1.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The InChIKey is HDGOWWXLMMUYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O/c1-16(2)6-13-10(14(21)7-16)8-19-15(20-13)9-3-4-12(18)11(17)5-9/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one has a molecular weight of 365.66 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-7,7-dimethyl-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 115568165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).