3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride

C13H9ClN2O4 — CID 82371328

IUPAC3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
SMILESCN1C(=O)COc2ccc(-c3cc(C(=O)Cl)on3)cc21
InChIInChI=1S/C13H9ClN2O4/c1-16-9-4-7(2-3-10(9)19-6-12(16)17)8-5-11(13(14)18)20-15-8/h2-5H,6H2,1H3
InChIKeyBYVFMHXUPKSJGZ-UHFFFAOYSA-N
MW292.68 g/mol
LogP2.08
Rot. Bonds2

About 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride

3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride (PubChem CID 82371328) has the molecular formula C13H9ClN2O4 and a molecular weight of 292.68 g/mol. Its IUPAC name is 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
PubChem CID82371328
Molecular FormulaC13H9ClN2O4
Molecular Weight292.68 g/mol
Exact Mass292.03
IUPAC Name3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
SMILESCN1C(=O)COc2ccc(-c3cc(C(=O)Cl)on3)cc21
InChIInChI=1S/C13H9ClN2O4/c1-16-9-4-7(2-3-10(9)19-6-12(16)17)8-5-11(13(14)18)20-15-8/h2-5H,6H2,1H3
InChIKeyBYVFMHXUPKSJGZ-UHFFFAOYSA-N
XLogP2.08
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride?
The IUPAC name of 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride (CID 82371328) is 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride.
What is the SMILES notation for 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride?
The canonical SMILES for 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride is CN1C(=O)COc2ccc(-c3cc(C(=O)Cl)on3)cc21.
What is the InChIKey of 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride?
The InChIKey is BYVFMHXUPKSJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4/c1-16-9-4-7(2-3-10(9)19-6-12(16)17)8-5-11(13(14)18)20-15-8/h2-5H,6H2,1H3.
What are the key properties of 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride?
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride has a molecular weight of 292.68 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride is sourced from PubChem (CID 82371328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).