4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile

C8H4BrN3O — CID 136967032

IUPAC4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile
SMILESN#Cc1noc(-c2cc[nH]c2)c1Br
InChIInChI=1S/C8H4BrN3O/c9-7-6(3-10)12-13-8(7)5-1-2-11-4-5/h1-2,4,11H
InChIKeyVNYLKNZOPBMMQI-UHFFFAOYSA-N
MW238.04 g/mol
LogP2.30
Rot. Bonds1

About 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile

4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile (PubChem CID 136967032) has the molecular formula C8H4BrN3O and a molecular weight of 238.04 g/mol. Its IUPAC name is 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile
PubChem CID136967032
Molecular FormulaC8H4BrN3O
Molecular Weight238.04 g/mol
Exact Mass236.95
IUPAC Name4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile
SMILESN#Cc1noc(-c2cc[nH]c2)c1Br
InChIInChI=1S/C8H4BrN3O/c9-7-6(3-10)12-13-8(7)5-1-2-11-4-5/h1-2,4,11H
InChIKeyVNYLKNZOPBMMQI-UHFFFAOYSA-N
XLogP2.30
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.04
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile (CID 136967032) is 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile is N#Cc1noc(-c2cc[nH]c2)c1Br.
What is the InChIKey of 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile?
The InChIKey is VNYLKNZOPBMMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3O/c9-7-6(3-10)12-13-8(7)5-1-2-11-4-5/h1-2,4,11H.
What are the key properties of 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile?
4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile has a molecular weight of 238.04 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1H-pyrrol-3-yl)-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 136967032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).