3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one

C16H10BrNO3 — CID 706915

IUPAC3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1C=C(O)c1ccc(Br)cc1
InChIInChI=1S/C16H10BrNO3/c17-11-7-5-10(6-8-11)14(19)9-13-16(20)21-15-4-2-1-3-12(15)18-13/h1-9,19H
InChIKeyAXBWKAORGRMYJD-UHFFFAOYSA-N
MW344.16 g/mol
LogP4.01
Rot. Bonds2

About 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one

3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one (PubChem CID 706915) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
PubChem CID706915
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Name3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1C=C(O)c1ccc(Br)cc1
InChIInChI=1S/C16H10BrNO3/c17-11-7-5-10(6-8-11)14(19)9-13-16(20)21-15-4-2-1-3-12(15)18-13/h1-9,19H
InChIKeyAXBWKAORGRMYJD-UHFFFAOYSA-N
XLogP4.01
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one (CID 706915) is 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one is O=c1oc2ccccc2nc1C=C(O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The InChIKey is AXBWKAORGRMYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3/c17-11-7-5-10(6-8-11)14(19)9-13-16(20)21-15-4-2-1-3-12(15)18-13/h1-9,19H.
What are the key properties of 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one has a molecular weight of 344.16 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 706915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).