6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one

C16H13BrN2O2 — CID 82005965

IUPAC6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(=O)c3ccc(Br)cc3)ccc2NC1=O
InChIInChI=1S/C16H13BrN2O2/c1-19-9-12-8-11(4-7-14(12)18-16(19)21)15(20)10-2-5-13(17)6-3-10/h2-8H,9H2,1H3,(H,18,21)
InChIKeyKGKUUIGYDKELHY-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.66
Rot. Bonds2

About 6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one

6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 82005965) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID82005965
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(=O)c3ccc(Br)cc3)ccc2NC1=O
InChIInChI=1S/C16H13BrN2O2/c1-19-9-12-8-11(4-7-14(12)18-16(19)21)15(20)10-2-5-13(17)6-3-10/h2-8H,9H2,1H3,(H,18,21)
InChIKeyKGKUUIGYDKELHY-UHFFFAOYSA-N
XLogP3.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one (CID 82005965) is 6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(=O)c3ccc(Br)cc3)ccc2NC1=O.
What is the InChIKey of 6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is KGKUUIGYDKELHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-19-9-12-8-11(4-7-14(12)18-16(19)21)15(20)10-2-5-13(17)6-3-10/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of 6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one?
6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 345.20 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82005965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).