5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one

C9H5BrClNO3 — CID 116863919

IUPAC5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2oc(=O)[nH]c2c1)C(Cl)Br
InChIInChI=1S/C9H5BrClNO3/c10-8(11)7(13)4-1-2-6-5(3-4)12-9(14)15-6/h1-3,8H,(H,12,14)
InChIKeyNFBWQHZBCBYGCU-UHFFFAOYSA-N
MW290.50 g/mol
LogP2.26
Rot. Bonds2

About 5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one

5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116863919) has the molecular formula C9H5BrClNO3 and a molecular weight of 290.50 g/mol. Its IUPAC name is 5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one
PubChem CID116863919
Molecular FormulaC9H5BrClNO3
Molecular Weight290.50 g/mol
Exact Mass288.91
IUPAC Name5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2oc(=O)[nH]c2c1)C(Cl)Br
InChIInChI=1S/C9H5BrClNO3/c10-8(11)7(13)4-1-2-6-5(3-4)12-9(14)15-6/h1-3,8H,(H,12,14)
InChIKeyNFBWQHZBCBYGCU-UHFFFAOYSA-N
XLogP2.26
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 52.26
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-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one
CID 90053957
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110802394
5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 82062834
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
CID 116915773
4-benzamido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38468547
2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride
CID 70618768
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
3-bromo-4-chloro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 110607962
5-amino-3H-1,3-benzoxazol-2-one
CID 26856
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one (CID 116863919) is 5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one is O=C(c1ccc2oc(=O)[nH]c2c1)C(Cl)Br.
What is the InChIKey of 5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is NFBWQHZBCBYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO3/c10-8(11)7(13)4-1-2-6-5(3-4)12-9(14)15-6/h1-3,8H,(H,12,14).
What are the key properties of 5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one?
5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 290.50 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116863919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).