3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile

C12H9BrN2 — CID 131456047

IUPAC3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile
SMILESCn1ccc(-c2ccc(Br)cc2)c1C#N
InChIInChI=1S/C12H9BrN2/c1-15-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9/h2-7H,1H3
InChIKeyQOAUFRJLKGCGIX-UHFFFAOYSA-N
MW261.12 g/mol
LogP3.33
Rot. Bonds1

About 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile

3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile (PubChem CID 131456047) has the molecular formula C12H9BrN2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile
PubChem CID131456047
Molecular FormulaC12H9BrN2
Molecular Weight261.12 g/mol
Exact Mass259.99
IUPAC Name3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile
SMILESCn1ccc(-c2ccc(Br)cc2)c1C#N
InChIInChI=1S/C12H9BrN2/c1-15-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9/h2-7H,1H3
InChIKeyQOAUFRJLKGCGIX-UHFFFAOYSA-N
XLogP3.33
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde
CID 83488778
1-methyl-3-(1,3-thiazol-4-yl)pyrrole-2-carbonitrile
CID 68974580
1-acetyl-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile
CID 45029473
3-(4-bromophenyl)-1-methylpyrazole-4-carbonitrile
CID 39096288
4-(4-bromophenyl)-3-ethylbenzonitrile
CID 145051253
3-amino-5-(4-bromophenyl)pyridazine-4-carbonitrile
CID 6404650
8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 24890227
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
4-[3-(4-bromophenyl)-5-(4-cyanophenyl)phenyl]benzonitrile
CID 90126936
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
4-(4-bromophenyl)-2-chloro-6-methylpyridine-3-carbonitrile
CID 82094973
2-(1-methylpyrrol-2-yl)benzonitrile
CID 44606283

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile (CID 131456047) is 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile is Cn1ccc(-c2ccc(Br)cc2)c1C#N.
What is the InChIKey of 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile?
The InChIKey is QOAUFRJLKGCGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2/c1-15-7-6-11(12(15)8-14)9-2-4-10(13)5-3-9/h2-7H,1H3.
What are the key properties of 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile?
3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile has a molecular weight of 261.12 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 131456047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).