3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid

C17H12BrNO3 — CID 143217439

IUPAC3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=NC=C(c3cccc(Br)c3)OC2)c1
InChIInChI=1S/C17H12BrNO3/c18-14-6-2-4-12(8-14)16-9-19-15(10-22-16)11-3-1-5-13(7-11)17(20)21/h1-9H,10H2,(H,20,21)
InChIKeyKLFPJMCERLAWQU-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.97
Rot. Bonds3

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

3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid (PubChem CID 143217439) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid
PubChem CID143217439
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=NC=C(c3cccc(Br)c3)OC2)c1
InChIInChI=1S/C17H12BrNO3/c18-14-6-2-4-12(8-14)16-9-19-15(10-22-16)11-3-1-5-13(7-11)17(20)21/h1-9H,10H2,(H,20,21)
InChIKeyKLFPJMCERLAWQU-UHFFFAOYSA-N
XLogP3.97
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromobenzoic acid;ethane
CID 143530590
3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid
CID 118129498
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
bis[3-(3-bromophenyl)phenyl]methanone;methane
CID 158177415
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate
CID 175571089
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 65390325
6-(3-bromophenyl)pyridine-2-carboxylic acid
CID 82378732
3-(3-bromophenyl)-2H-1,4-benzoxazine
CID 57325803
3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3972232
CID 6368102
CID 6368102
5,6-bis(3-bromophenyl)pyrazine-2,3-dicarboxylic acid
CID 132588495

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid?
The IUPAC name of 3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid (CID 143217439) is 3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid.
What is the SMILES notation for 3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid?
The canonical SMILES for 3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid is O=C(O)c1cccc(C2=NC=C(c3cccc(Br)c3)OC2)c1.
What is the InChIKey of 3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid?
The InChIKey is KLFPJMCERLAWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c18-14-6-2-4-12(8-14)16-9-19-15(10-22-16)11-3-1-5-13(7-11)17(20)21/h1-9H,10H2,(H,20,21).
What are the key properties of 3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid?
3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid has a molecular weight of 358.19 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid is sourced from PubChem (CID 143217439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).