4-bromo-5-methyl-1,2-oxazole-3-carbonitrile

C5H3BrN2O — CID 116858984

IUPAC4-bromo-5-methyl-1,2-oxazole-3-carbonitrile
SMILESCc1onc(C#N)c1Br
InChIInChI=1S/C5H3BrN2O/c1-3-5(6)4(2-7)8-9-3/h1H3
InChIKeyVCEKHKSAZLMAPM-UHFFFAOYSA-N
MW187.00 g/mol
LogP1.62
Rot. Bonds

About 4-bromo-5-methyl-1,2-oxazole-3-carbonitrile

4-bromo-5-methyl-1,2-oxazole-3-carbonitrile (PubChem CID 116858984) has the molecular formula C5H3BrN2O and a molecular weight of 187.00 g/mol. Its IUPAC name is 4-bromo-5-methyl-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-methyl-1,2-oxazole-3-carbonitrile
PubChem CID116858984
Molecular FormulaC5H3BrN2O
Molecular Weight187.00 g/mol
Exact Mass185.94
IUPAC Name4-bromo-5-methyl-1,2-oxazole-3-carbonitrile
SMILESCc1onc(C#N)c1Br
InChIInChI=1S/C5H3BrN2O/c1-3-5(6)4(2-7)8-9-3/h1H3
InChIKeyVCEKHKSAZLMAPM-UHFFFAOYSA-N
XLogP1.62
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.00
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-5-methyl-1,2-oxazole-3-carbonitrile
CID 59233358
4-bromo-5-(2,4,5-trimethylphenyl)-1,2-oxazole-3-carbonitrile
CID 116859056
5-amino-4-methyl-1,2-oxazole-3-carbonitrile
CID 90903187
4-bromo-5-(3-methylthiophen-2-yl)-1,2-oxazole-3-carbonitrile
CID 116859130
4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carbonitrile
CID 116859108
4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile
CID 136967032
5-(1-benzofuran-3-yl)-4-bromo-1,2-oxazole-3-carbonitrile
CID 116859112
4-bromo-5-(4-cyclohexylphenyl)-1,2-oxazole-3-carbonitrile
CID 116859018
3,4-dibromo-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methylpyrrole-2-carbonitrile
CID 11464376
5-tert-butyl-4-chloro-1,2-oxazole-3-carbonitrile
CID 82373257
3,4,5-trimethyl-1,2-oxazole
CID 25375
4-bromo-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carbonitrile
CID 116859092

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1,2-oxazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-methyl-1,2-oxazole-3-carbonitrile (CID 116858984) is 4-bromo-5-methyl-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-methyl-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-methyl-1,2-oxazole-3-carbonitrile is Cc1onc(C#N)c1Br.
What is the InChIKey of 4-bromo-5-methyl-1,2-oxazole-3-carbonitrile?
The InChIKey is VCEKHKSAZLMAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2O/c1-3-5(6)4(2-7)8-9-3/h1H3.
What are the key properties of 4-bromo-5-methyl-1,2-oxazole-3-carbonitrile?
4-bromo-5-methyl-1,2-oxazole-3-carbonitrile has a molecular weight of 187.00 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116858984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).