3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid

C12H8N2O5 — CID 117404208

IUPAC3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C1COc2cccc(-c3cc(C(=O)O)on3)c2N1
InChIInChI=1S/C12H8N2O5/c15-10-5-18-8-3-1-2-6(11(8)13-10)7-4-9(12(16)17)19-14-7/h1-4H,5H2,(H,13,15)(H,16,17)
InChIKeyAVEBQDBVPABEOL-UHFFFAOYSA-N
MW260.20 g/mol
LogP1.37
Rot. Bonds2

About 3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid

3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117404208) has the molecular formula C12H8N2O5 and a molecular weight of 260.20 g/mol. Its IUPAC name is 3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117404208
Molecular FormulaC12H8N2O5
Molecular Weight260.20 g/mol
Exact Mass260.04
IUPAC Name3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C1COc2cccc(-c3cc(C(=O)O)on3)c2N1
InChIInChI=1S/C12H8N2O5/c15-10-5-18-8-3-1-2-6(11(8)13-10)7-4-9(12(16)17)19-14-7/h1-4H,5H2,(H,13,15)(H,16,17)
InChIKeyAVEBQDBVPABEOL-UHFFFAOYSA-N
XLogP1.37
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-[2-(3-oxopyrazolidin-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117435286
5-(5-amino-1H-pyrazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 117332229
3-(3-chloro-1H-indol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117411341
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
CID 136931972
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 137017039
3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371348
3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117411899
3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117361903
5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
3-[2-(4,5-dihydroimidazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117395880

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid (CID 117404208) is 3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid is O=C1COc2cccc(-c3cc(C(=O)O)on3)c2N1.
What is the InChIKey of 3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is AVEBQDBVPABEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5/c15-10-5-18-8-3-1-2-6(11(8)13-10)7-4-9(12(16)17)19-14-7/h1-4H,5H2,(H,13,15)(H,16,17).
What are the key properties of 3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid?
3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 260.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117404208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).