N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride

C19H17Br2Cl2N3O3 — CID 17213061

About N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride

N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 17213061) has the molecular formula C19H17Br2Cl2N3O3 and a molecular weight of 566.08 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride
• PubChem CID: 17213061
• Molecular Formula: C19H17Br2Cl2N3O3
• Molecular Weight: 566.08 g/mol
• Exact Mass: 562.90
• IUPAC Name: N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride
• SMILES: Cl.O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(Br)cc3Br)o2)c(Cl)c1
• InChI: InChI=1S/C19H16Br2ClN3O3.ClH/c20-12-1-4-15(16(21)9-12)19-6-3-14(28-19)11-23-7-8-24-18-5-2-13(25(26)27)10-17(18)22;/h1-6,9-10,23-24H,7-8,11H2;1H
• InChIKey: NSOPSOWHCWZRMP-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 80.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride?

The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride (CID 17213061) is N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride.

What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride?

The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride is Cl.O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(Br)cc3Br)o2)c(Cl)c1.

What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride?

The InChIKey is NSOPSOWHCWZRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2ClN3O3.ClH/c20-12-1-4-15(16(21)9-12)19-6-3-14(28-19)11-23-7-8-24-18-5-2-13(25(26)27)10-17(18)22;/h1-6,9-10,23-24H,7-8,11H2;1H.

What are the key properties of N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride?

N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 566.08 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17213061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).