7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one

C12H11BrClNO3 — CID 63386294

IUPAC7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one
SMILESCCC(Br)C(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C12H11BrClNO3/c1-2-7(13)12(17)6-3-10-9(4-8(6)14)15-11(16)5-18-10/h3-4,7H,2,5H2,1H3,(H,15,16)
InChIKeyXJYKHGFGXIKKMJ-UHFFFAOYSA-N
MW332.58 g/mol
LogP3.03
Rot. Bonds3

About 7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one

7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one (PubChem CID 63386294) has the molecular formula C12H11BrClNO3 and a molecular weight of 332.58 g/mol. Its IUPAC name is 7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one
PubChem CID63386294
Molecular FormulaC12H11BrClNO3
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Name7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one
SMILESCCC(Br)C(=O)c1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C12H11BrClNO3/c1-2-7(13)12(17)6-3-10-9(4-8(6)14)15-11(16)5-18-10/h3-4,7H,2,5H2,1H3,(H,15,16)
InChIKeyXJYKHGFGXIKKMJ-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 53.03
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

5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
CID 43330640
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463618
7-(5-bromo-4-methylthiophene-2-carbonyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 79976801
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 82508575
6-chloro-7-(2-methylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176403
6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61270465
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one
CID 59298732
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one (CID 63386294) is 7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one is CCC(Br)C(=O)c1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one?
The InChIKey is XJYKHGFGXIKKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO3/c1-2-7(13)12(17)6-3-10-9(4-8(6)14)15-11(16)5-18-10/h3-4,7H,2,5H2,1H3,(H,15,16).
What are the key properties of 7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one?
7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one has a molecular weight of 332.58 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 63386294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).