6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one

C9H5Br2NO3 — CID 116827127

IUPAC6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)oc2c1)C(Br)Br
InChIInChI=1S/C9H5Br2NO3/c10-8(11)7(13)4-1-2-5-6(3-4)15-9(14)12-5/h1-3,8H,(H,12,14)
InChIKeySFCOZHXEUNJIAH-UHFFFAOYSA-N
MW334.95 g/mol
LogP2.42
Rot. Bonds2

About 6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one

6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116827127) has the molecular formula C9H5Br2NO3 and a molecular weight of 334.95 g/mol. Its IUPAC name is 6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
PubChem CID116827127
Molecular FormulaC9H5Br2NO3
Molecular Weight334.95 g/mol
Exact Mass332.86
IUPAC Name6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2[nH]c(=O)oc2c1)C(Br)Br
InChIInChI=1S/C9H5Br2NO3/c10-8(11)7(13)4-1-2-5-6(3-4)15-9(14)12-5/h1-3,8H,(H,12,14)
InChIKeySFCOZHXEUNJIAH-UHFFFAOYSA-N
XLogP2.42
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.95
LogP ≤ 52.42
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-(aminomethyl)butanoyl]-3H-1,3-benzoxazol-2-one
CID 116923218
5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one
CID 116863919
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
6-(4-bromo-3-chlorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 81290552
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
CID 43161895
6-(2,4-difluorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 43161914
6-[2-(propan-2-ylamino)acetyl]-3H-1,3-benzoxazol-2-one
CID 13038881
2-hydroxyethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 116862950
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one (CID 116827127) is 6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one is O=C(c1ccc2[nH]c(=O)oc2c1)C(Br)Br.
What is the InChIKey of 6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is SFCOZHXEUNJIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2NO3/c10-8(11)7(13)4-1-2-5-6(3-4)15-9(14)12-5/h1-3,8H,(H,12,14).
What are the key properties of 6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one?
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 334.95 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116827127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).