3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one

C16H11BrN2O2 — CID 738367

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O2/c17-12-7-5-11(6-8-12)15(20)9-19-10-18-14-4-2-1-3-13(14)16(19)21/h1-8,10H,9H2
InChIKeyROIYTXOVLMPSOI-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.04
Rot. Bonds3

About 3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one

3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one (PubChem CID 738367) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one
PubChem CID738367
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O2/c17-12-7-5-11(6-8-12)15(20)9-19-10-18-14-4-2-1-3-13(14)16(19)21/h1-8,10H,9H2
InChIKeyROIYTXOVLMPSOI-UHFFFAOYSA-N
XLogP3.04
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one (CID 738367) is 3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one?
The InChIKey is ROIYTXOVLMPSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-12-7-5-11(6-8-12)15(20)9-19-10-18-14-4-2-1-3-13(14)16(19)21/h1-8,10H,9H2.
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one?
3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one has a molecular weight of 343.18 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 738367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).