3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile

C23H18N4O2 — CID 124549347

About 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile

3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile (PubChem CID 124549347) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile
• PubChem CID: 124549347
• Molecular Formula: C23H18N4O2
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.14
• IUPAC Name: 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile
• SMILES: Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C(/C#N)c2cccc(C#N)c2)c1C
• InChI: InChI=1S/C23H18N4O2/c1-15-7-8-22(27(28)29)12-23(15)26-16(2)9-20(17(26)3)11-21(14-25)19-6-4-5-18(10-19)13-24/h4-12H,1-3H3/b21-11-
• InChIKey: KZDKIAILDDNZCH-NHDPSOOVSA-N
• XLogP: 5.25
• TPSA: 95.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile?

The IUPAC name of 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile (CID 124549347) is 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile.

What is the SMILES notation for 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile?

The canonical SMILES for 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile is Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C(/C#N)c2cccc(C#N)c2)c1C.

What is the InChIKey of 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile?

The InChIKey is KZDKIAILDDNZCH-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-15-7-8-22(27(28)29)12-23(15)26-16(2)9-20(17(26)3)11-21(14-25)19-6-4-5-18(10-19)13-24/h4-12H,1-3H3/b21-11-.

What are the key properties of 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile?

3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile has a molecular weight of 382.42 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-1-cyano-2-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]ethenyl]benzonitrile is sourced from PubChem (CID 124549347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).