6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one

C11H10BrNO3 — CID 82136356

IUPAC6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CCBr)cc2N1
InChIInChI=1S/C11H10BrNO3/c12-4-3-9(14)7-1-2-10-8(5-7)13-11(15)6-16-10/h1-2,5H,3-4,6H2,(H,13,15)
InChIKeyRSUZGBZKMVGQLH-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.99
Rot. Bonds3

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

6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one (PubChem CID 82136356) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
PubChem CID82136356
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CCBr)cc2N1
InChIInChI=1S/C11H10BrNO3/c12-4-3-9(14)7-1-2-10-8(5-7)13-11(15)6-16-10/h1-2,5H,3-4,6H2,(H,13,15)
InChIKeyRSUZGBZKMVGQLH-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.99
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-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
N-cyclopentyl-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344917
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 110344918
N-(4-methylphenyl)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344982
2-[[4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoyl]amino]butanoic acid
CID 82033923
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one (CID 82136356) is 6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CCBr)cc2N1.
What is the InChIKey of 6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is RSUZGBZKMVGQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c12-4-3-9(14)7-1-2-10-8(5-7)13-11(15)6-16-10/h1-2,5H,3-4,6H2,(H,13,15).
What are the key properties of 6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one?
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 284.11 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82136356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).