5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile

C12H5BrClN3 — CID 139695000

IUPAC5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile
SMILESN#CC1=CC(C#N)=NC1(Br)c1ccc(Cl)cc1
InChIInChI=1S/C12H5BrClN3/c13-12(8-1-3-10(14)4-2-8)9(6-15)5-11(7-16)17-12/h1-5H
InChIKeyVSPAYQSADYOSIC-UHFFFAOYSA-N
MW306.55 g/mol
LogP3.32
Rot. Bonds1

About 5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile

5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile (PubChem CID 139695000) has the molecular formula C12H5BrClN3 and a molecular weight of 306.55 g/mol. Its IUPAC name is 5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile.

Molecular Properties

Compound Name5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile
PubChem CID139695000
Molecular FormulaC12H5BrClN3
Molecular Weight306.55 g/mol
Exact Mass304.94
IUPAC Name5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile
SMILESN#CC1=CC(C#N)=NC1(Br)c1ccc(Cl)cc1
InChIInChI=1S/C12H5BrClN3/c13-12(8-1-3-10(14)4-2-8)9(6-15)5-11(7-16)17-12/h1-5H
InChIKeyVSPAYQSADYOSIC-UHFFFAOYSA-N
XLogP3.32
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile?
The IUPAC name of 5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile (CID 139695000) is 5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile.
What is the SMILES notation for 5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile?
The canonical SMILES for 5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile is N#CC1=CC(C#N)=NC1(Br)c1ccc(Cl)cc1.
What is the InChIKey of 5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile?
The InChIKey is VSPAYQSADYOSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrClN3/c13-12(8-1-3-10(14)4-2-8)9(6-15)5-11(7-16)17-12/h1-5H.
What are the key properties of 5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile?
5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile has a molecular weight of 306.55 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-(4-chlorophenyl)pyrrole-2,4-dicarbonitrile is sourced from PubChem (CID 139695000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).