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

C4HBrN2O — CID 68563492

IUPAC2-bromo-1,3-oxazole-4-carbonitrile
SMILESN#Cc1coc(Br)n1
InChIInChI=1S/C4HBrN2O/c5-4-7-3(1-6)2-8-4/h2H
InChIKeyQEIQYGCSLLAGBE-UHFFFAOYSA-N
MW172.97 g/mol
LogP1.31
Rot. Bonds

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

2-bromo-1,3-oxazole-4-carbonitrile (PubChem CID 68563492) has the molecular formula C4HBrN2O and a molecular weight of 172.97 g/mol. Its IUPAC name is 2-bromo-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-bromo-1,3-oxazole-4-carbonitrile
PubChem CID68563492
Molecular FormulaC4HBrN2O
Molecular Weight172.97 g/mol
Exact Mass171.93
IUPAC Name2-bromo-1,3-oxazole-4-carbonitrile
SMILESN#Cc1coc(Br)n1
InChIInChI=1S/C4HBrN2O/c5-4-7-3(1-6)2-8-4/h2H
InChIKeyQEIQYGCSLLAGBE-UHFFFAOYSA-N
XLogP1.31
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.97
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-bromo-1,3-oxazole-4-carbonitrile (CID 68563492) is 2-bromo-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-bromo-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-bromo-1,3-oxazole-4-carbonitrile is N#Cc1coc(Br)n1.
What is the InChIKey of 2-bromo-1,3-oxazole-4-carbonitrile?
The InChIKey is QEIQYGCSLLAGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBrN2O/c5-4-7-3(1-6)2-8-4/h2H.
What are the key properties of 2-bromo-1,3-oxazole-4-carbonitrile?
2-bromo-1,3-oxazole-4-carbonitrile has a molecular weight of 172.97 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 68563492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).