3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde

C15H9BrN2O2 — CID 156822225

IUPAC3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde
SMILESO=Cc1ccc2c(=O)n(-c3cccc(Br)c3)cnc2c1
InChIInChI=1S/C15H9BrN2O2/c16-11-2-1-3-12(7-11)18-9-17-14-6-10(8-19)4-5-13(14)15(18)20/h1-9H
InChIKeyZMYHJFKSTAXKSY-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.96
Rot. Bonds2

About 3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde

3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde (PubChem CID 156822225) has the molecular formula C15H9BrN2O2 and a molecular weight of 329.15 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde
PubChem CID156822225
Molecular FormulaC15H9BrN2O2
Molecular Weight329.15 g/mol
Exact Mass327.98
IUPAC Name3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde
SMILESO=Cc1ccc2c(=O)n(-c3cccc(Br)c3)cnc2c1
InChIInChI=1S/C15H9BrN2O2/c16-11-2-1-3-12(7-11)18-9-17-14-6-10(8-19)4-5-13(14)15(18)20/h1-9H
InChIKeyZMYHJFKSTAXKSY-UHFFFAOYSA-N
XLogP2.96
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde?
The IUPAC name of 3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde (CID 156822225) is 3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde.
What is the SMILES notation for 3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde?
The canonical SMILES for 3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde is O=Cc1ccc2c(=O)n(-c3cccc(Br)c3)cnc2c1.
What is the InChIKey of 3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde?
The InChIKey is ZMYHJFKSTAXKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O2/c16-11-2-1-3-12(7-11)18-9-17-14-6-10(8-19)4-5-13(14)15(18)20/h1-9H.
What are the key properties of 3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde?
3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde has a molecular weight of 329.15 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-oxoquinazoline-7-carbaldehyde is sourced from PubChem (CID 156822225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).