2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile

C17H10BrClN2 — CID 134478970

IUPAC2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cccc2-c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C17H10BrClN2/c18-16-10-15(8-5-13(16)11-20)21-9-1-2-17(21)12-3-6-14(19)7-4-12/h1-10H
InChIKeyQHQWAWRDKWXOIK-UHFFFAOYSA-N
MW357.64 g/mol
LogP5.43
Rot. Bonds2

About 2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile

2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile (PubChem CID 134478970) has the molecular formula C17H10BrClN2 and a molecular weight of 357.64 g/mol. Its IUPAC name is 2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile
PubChem CID134478970
Molecular FormulaC17H10BrClN2
Molecular Weight357.64 g/mol
Exact Mass355.97
IUPAC Name2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cccc2-c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C17H10BrClN2/c18-16-10-15(8-5-13(16)11-20)21-9-1-2-17(21)12-3-6-14(19)7-4-12/h1-10H
InChIKeyQHQWAWRDKWXOIK-UHFFFAOYSA-N
XLogP5.43
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.64
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile
CID 134478998
2-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole
CID 122399825
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
3-(4-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carbonitrile
CID 42624866
2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile
CID 107276857
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
2-bromo-4-[(4-chlorophenyl)methyl-methylamino]benzonitrile
CID 107276025
2-bromo-4-indazol-2-ylbenzonitrile
CID 138744028
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
CID 94962068
2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
CID 107276033
2-bromo-4-[3-(4-cyanophenyl)phenyl]benzonitrile
CID 142732591
2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile
CID 107275851

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile (CID 134478970) is 2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile is N#Cc1ccc(-n2cccc2-c2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile?
The InChIKey is QHQWAWRDKWXOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClN2/c18-16-10-15(8-5-13(16)11-20)21-9-1-2-17(21)12-3-6-14(19)7-4-12/h1-10H.
What are the key properties of 2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile?
2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile has a molecular weight of 357.64 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 134478970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).