6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one

C10H7Cl2NO3 — CID 116827168

IUPAC6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C(Cl)Cl)cc2N1
InChIInChI=1S/C10H7Cl2NO3/c11-10(12)9(15)5-1-2-7-6(3-5)13-8(14)4-16-7/h1-3,10H,4H2,(H,13,14)
InChIKeySJUNDAXPYLHOEM-UHFFFAOYSA-N
MW260.08 g/mol
LogP2.00
Rot. Bonds2

About 6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one

6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one (PubChem CID 116827168) has the molecular formula C10H7Cl2NO3 and a molecular weight of 260.08 g/mol. Its IUPAC name is 6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
PubChem CID116827168
Molecular FormulaC10H7Cl2NO3
Molecular Weight260.08 g/mol
Exact Mass258.98
IUPAC Name6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C(Cl)Cl)cc2N1
InChIInChI=1S/C10H7Cl2NO3/c11-10(12)9(15)5-1-2-7-6(3-5)13-8(14)4-16-7/h1-3,10H,4H2,(H,13,14)
InChIKeySJUNDAXPYLHOEM-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107998237
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one (CID 116827168) is 6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)C(Cl)Cl)cc2N1.
What is the InChIKey of 6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is SJUNDAXPYLHOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO3/c11-10(12)9(15)5-1-2-7-6(3-5)13-8(14)4-16-7/h1-3,10H,4H2,(H,13,14).
What are the key properties of 6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one?
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 260.08 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116827168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).