4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile

C12H7BrClN3 — CID 19381306

IUPAC4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile
SMILESN#CC1(Br)C=NC(C#N)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H7BrClN3/c13-11(6-15)5-12(7-16,17-8-11)9-1-3-10(14)4-2-9/h1-4,8H,5H2
InChIKeyPLKFHEHDAYTFHP-UHFFFAOYSA-N
MW308.57 g/mol
LogP3.19
Rot. Bonds1

About 4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile

4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile (PubChem CID 19381306) has the molecular formula C12H7BrClN3 and a molecular weight of 308.57 g/mol. Its IUPAC name is 4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile.

Molecular Properties

Compound Name4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile
PubChem CID19381306
Molecular FormulaC12H7BrClN3
Molecular Weight308.57 g/mol
Exact Mass306.95
IUPAC Name4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile
SMILESN#CC1(Br)C=NC(C#N)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H7BrClN3/c13-11(6-15)5-12(7-16,17-8-11)9-1-3-10(14)4-2-9/h1-4,8H,5H2
InChIKeyPLKFHEHDAYTFHP-UHFFFAOYSA-N
XLogP3.19
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile?
The IUPAC name of 4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile (CID 19381306) is 4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile.
What is the SMILES notation for 4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile?
The canonical SMILES for 4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile is N#CC1(Br)C=NC(C#N)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile?
The InChIKey is PLKFHEHDAYTFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3/c13-11(6-15)5-12(7-16,17-8-11)9-1-3-10(14)4-2-9/h1-4,8H,5H2.
What are the key properties of 4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile?
4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile has a molecular weight of 308.57 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chlorophenyl)-3H-pyrrole-2,4-dicarbonitrile is sourced from PubChem (CID 19381306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).