1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine

C19H15Cl2N3O3 — CID 19060034

About 1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine

1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine (PubChem CID 19060034) has the molecular formula C19H15Cl2N3O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine.

Molecular Properties

• Compound Name: 1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine
• PubChem CID: 19060034
• Molecular Formula: C19H15Cl2N3O3
• Molecular Weight: 404.25 g/mol
• Exact Mass: 403.05
• IUPAC Name: 1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine
• SMILES: Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NCc2c(Cl)cccc2Cl)o1
• InChI: InChI=1S/C19H15Cl2N3O3/c1-12-5-6-13(24(25)26)9-15(12)19-8-7-14(27-19)10-22-23-11-16-17(20)3-2-4-18(16)21/h2-10,23H,11H2,1H3/b22-10+
• InChIKey: YYRGHYVQUIDNDK-LSHDLFTRSA-N
• XLogP: 5.59
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.25
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine?

The IUPAC name of 1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine (CID 19060034) is 1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine.

What is the SMILES notation for 1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine?

The canonical SMILES for 1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NCc2c(Cl)cccc2Cl)o1.

What is the InChIKey of 1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine?

The InChIKey is YYRGHYVQUIDNDK-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3/c1-12-5-6-13(24(25)26)9-15(12)19-8-7-14(27-19)10-22-23-11-16-17(20)3-2-4-18(16)21/h2-10,23H,11H2,1H3/b22-10+.

What are the key properties of 1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine?

1-(2,6-dichlorophenyl)-N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine has a molecular weight of 404.25 g/mol, XLogP of 5.59, 6 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)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]methanamine is sourced from PubChem (CID 19060034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).