6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one

C16H13BrN2O — CID 7488391

IUPAC6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one
SMILESCc1ccccc1Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H13BrN2O/c1-11-4-2-3-5-12(11)9-19-10-18-15-7-6-13(17)8-14(15)16(19)20/h2-8,10H,9H2,1H3
InChIKeyKPAIDWMTWDIBSV-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.52
Rot. Bonds2

About 6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one

6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one (PubChem CID 7488391) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one
PubChem CID7488391
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one
SMILESCc1ccccc1Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H13BrN2O/c1-11-4-2-3-5-12(11)9-19-10-18-15-7-6-13(17)8-14(15)16(19)20/h2-8,10H,9H2,1H3
InChIKeyKPAIDWMTWDIBSV-UHFFFAOYSA-N
XLogP3.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one (CID 7488391) is 6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one is Cc1ccccc1Cn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one?
The InChIKey is KPAIDWMTWDIBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-11-4-2-3-5-12(11)9-19-10-18-15-7-6-13(17)8-14(15)16(19)20/h2-8,10H,9H2,1H3.
What are the key properties of 6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one?
6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one has a molecular weight of 329.20 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 7488391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).