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

C12H7ClN2O4 — CID 82371348

IUPAC3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
SMILESO=C1COc2ccc(-c3cc(C(=O)Cl)on3)cc2N1
InChIInChI=1S/C12H7ClN2O4/c13-12(17)10-4-7(15-19-10)6-1-2-9-8(3-6)14-11(16)5-18-9/h1-4H,5H2,(H,14,16)
InChIKeyLPWUHQVGFPDUGD-UHFFFAOYSA-N
MW278.65 g/mol
LogP2.05
Rot. Bonds2

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

3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride (PubChem CID 82371348) has the molecular formula C12H7ClN2O4 and a molecular weight of 278.65 g/mol. Its IUPAC name is 3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
PubChem CID82371348
Molecular FormulaC12H7ClN2O4
Molecular Weight278.65 g/mol
Exact Mass278.01
IUPAC Name3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
SMILESO=C1COc2ccc(-c3cc(C(=O)Cl)on3)cc2N1
InChIInChI=1S/C12H7ClN2O4/c13-12(17)10-4-7(15-19-10)6-1-2-9-8(3-6)14-11(16)5-18-9/h1-4H,5H2,(H,14,16)
InChIKeyLPWUHQVGFPDUGD-UHFFFAOYSA-N
XLogP2.05
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.65
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(5-piperidin-4-yl-1,2-oxazol-3-yl)-4H-1,4-benzoxazin-3-one
CID 177226835
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371328
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-[3-(2-aminoethyl)-1,2-oxazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 82483845
6-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2455762
6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116867442
6-[4-bromo-3-(dimethylamino)-1H-pyrazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 116826059
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194804

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride?
The IUPAC name of 3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride (CID 82371348) is 3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride.
What is the SMILES notation for 3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride?
The canonical SMILES for 3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride is O=C1COc2ccc(-c3cc(C(=O)Cl)on3)cc2N1.
What is the InChIKey of 3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride?
The InChIKey is LPWUHQVGFPDUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O4/c13-12(17)10-4-7(15-19-10)6-1-2-9-8(3-6)14-11(16)5-18-9/h1-4H,5H2,(H,14,16).
What are the key properties of 3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride?
3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride has a molecular weight of 278.65 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride is sourced from PubChem (CID 82371348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).