1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine

C26H22Cl2N4O2 — CID 19060129

About 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine

1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine (PubChem CID 19060129) has the molecular formula C26H22Cl2N4O2 and a molecular weight of 493.39 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine.

Molecular Properties

• Compound Name: 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine
• PubChem CID: 19060129
• Molecular Formula: C26H22Cl2N4O2
• Molecular Weight: 493.39 g/mol
• Exact Mass: 492.11
• IUPAC Name: 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine
• SMILES: Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H22Cl2N4O2/c1-17-14-21(15-29-30-16-24-25(27)4-3-5-26(24)28)18(2)31(17)22-10-6-19(7-11-22)20-8-12-23(13-9-20)32(33)34/h3-15,30H,16H2,1-2H3/b29-15+
• InChIKey: RMQRATAZRIHQQD-WKULSOCRSA-N
• XLogP: 7.10
• TPSA: 72.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.39
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine?

The IUPAC name of 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine (CID 19060129) is 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine.

What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine?

The canonical SMILES for 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine is Cc1cc(/C=N/NCc2c(Cl)cccc2Cl)c(C)n1-c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine?

The InChIKey is RMQRATAZRIHQQD-WKULSOCRSA-N. The full InChI is InChI=1S/C26H22Cl2N4O2/c1-17-14-21(15-29-30-16-24-25(27)4-3-5-26(24)28)18(2)31(17)22-10-6-19(7-11-22)20-8-12-23(13-9-20)32(33)34/h3-15,30H,16H2,1-2H3/b29-15+.

What are the key properties of 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine?

1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine has a molecular weight of 493.39 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichlorophenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]methanamine is sourced from PubChem (CID 19060129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).