5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile

C10H5BrN2O2 — CID 131374261

IUPAC5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile
SMILESN#Cc1nc2cc(C(=O)CBr)ccc2o1
InChIInChI=1S/C10H5BrN2O2/c11-4-8(14)6-1-2-9-7(3-6)13-10(5-12)15-9/h1-3H,4H2
InChIKeyTVJFVJZDGIANGF-UHFFFAOYSA-N
MW265.07 g/mol
LogP2.28
Rot. Bonds2

About 5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile

5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile (PubChem CID 131374261) has the molecular formula C10H5BrN2O2 and a molecular weight of 265.07 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile.

Molecular Properties

Compound Name5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile
PubChem CID131374261
Molecular FormulaC10H5BrN2O2
Molecular Weight265.07 g/mol
Exact Mass263.95
IUPAC Name5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile
SMILESN#Cc1nc2cc(C(=O)CBr)ccc2o1
InChIInChI=1S/C10H5BrN2O2/c11-4-8(14)6-1-2-9-7(3-6)13-10(5-12)15-9/h1-3H,4H2
InChIKeyTVJFVJZDGIANGF-UHFFFAOYSA-N
XLogP2.28
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.07
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2-bromo-1,3-benzoxazol-5-yl)ethanone
CID 131125591
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087
2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone
CID 87114794
1-(2-amino-1,3-benzoxazol-5-yl)propan-1-one
CID 15750383
2-bromo-1-[2-(difluoromethyl)-1,3-benzoxazol-6-yl]ethanone
CID 131373558
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
CID 131306787
2-chloro-1-(2-fluoro-1,3-benzoxazol-5-yl)ethanone
CID 130967524
2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone
CID 131319789
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-(methylamino)ethanone
CID 117368327
2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
CID 131374321
1-(2-methyl-1,3-benzoxazol-5-yl)-2-methylsulfanylethanone
CID 116830140

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile?
The IUPAC name of 5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile (CID 131374261) is 5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile.
What is the SMILES notation for 5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile?
The canonical SMILES for 5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile is N#Cc1nc2cc(C(=O)CBr)ccc2o1.
What is the InChIKey of 5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile?
The InChIKey is TVJFVJZDGIANGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2O2/c11-4-8(14)6-1-2-9-7(3-6)13-10(5-12)15-9/h1-3H,4H2.
What are the key properties of 5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile?
5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile has a molecular weight of 265.07 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoacetyl)-1,3-benzoxazole-2-carbonitrile is sourced from PubChem (CID 131374261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).