3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile

C12H4BrCl2N3 — CID 23179450

IUPAC3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile
SMILESN#CC1=C(Cl)N=C(c2ccc(Cl)cc2)C1(Br)C#N
InChIInChI=1S/C12H4BrCl2N3/c13-12(6-17)9(5-16)11(15)18-10(12)7-1-3-8(14)4-2-7/h1-4H
InChIKeyOTXMYEDUSNYKKG-UHFFFAOYSA-N
MW341.00 g/mol
LogP3.77
Rot. Bonds1

About 3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile

3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile (PubChem CID 23179450) has the molecular formula C12H4BrCl2N3 and a molecular weight of 341.00 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile
PubChem CID23179450
Molecular FormulaC12H4BrCl2N3
Molecular Weight341.00 g/mol
Exact Mass338.90
IUPAC Name3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile
SMILESN#CC1=C(Cl)N=C(c2ccc(Cl)cc2)C1(Br)C#N
InChIInChI=1S/C12H4BrCl2N3/c13-12(6-17)9(5-16)11(15)18-10(12)7-1-3-8(14)4-2-7/h1-4H
InChIKeyOTXMYEDUSNYKKG-UHFFFAOYSA-N
XLogP3.77
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.00
LogP ≤ 53.77
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 3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile?
The IUPAC name of 3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile (CID 23179450) is 3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile.
What is the SMILES notation for 3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile?
The canonical SMILES for 3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile is N#CC1=C(Cl)N=C(c2ccc(Cl)cc2)C1(Br)C#N.
What is the InChIKey of 3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile?
The InChIKey is OTXMYEDUSNYKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrCl2N3/c13-12(6-17)9(5-16)11(15)18-10(12)7-1-3-8(14)4-2-7/h1-4H.
What are the key properties of 3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile?
3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile has a molecular weight of 341.00 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(4-chlorophenyl)pyrrole-3,4-dicarbonitrile is sourced from PubChem (CID 23179450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).