2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid

C17H14BrNO3 — CID 3070686

IUPAC2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)N=C(c1ccc(Br)cc1)CO2
InChIInChI=1S/C17H14BrNO3/c1-10(17(20)21)12-4-7-16-14(8-12)19-15(9-22-16)11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyLDBQWHBCNQUGTJ-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.15
Rot. Bonds3

About 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid

2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid (PubChem CID 3070686) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid
PubChem CID3070686
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)N=C(c1ccc(Br)cc1)CO2
InChIInChI=1S/C17H14BrNO3/c1-10(17(20)21)12-4-7-16-14(8-12)19-15(9-22-16)11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyLDBQWHBCNQUGTJ-UHFFFAOYSA-N
XLogP4.15
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid 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 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid?
The IUPAC name of 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid (CID 3070686) is 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid is CC(C(=O)O)c1ccc2c(c1)N=C(c1ccc(Br)cc1)CO2.
What is the InChIKey of 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid?
The InChIKey is LDBQWHBCNQUGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-10(17(20)21)12-4-7-16-14(8-12)19-15(9-22-16)11-2-5-13(18)6-3-11/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid?
2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid has a molecular weight of 360.21 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-2H-1,4-benzoxazin-6-yl]propanoic acid is sourced from PubChem (CID 3070686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).