1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea

C23H14Br2N6O7 — CID 18529994

About 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea

1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea (PubChem CID 18529994) has the molecular formula C23H14Br2N6O7 and a molecular weight of 646.21 g/mol. Its IUPAC name is 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea
• PubChem CID: 18529994
• Molecular Formula: C23H14Br2N6O7
• Molecular Weight: 646.21 g/mol
• Exact Mass: 643.93
• IUPAC Name: 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea
• SMILES: O=C(N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1
• InChI: InChI=1S/C23H14Br2N6O7/c24-19-5-1-13(30(33)34)9-17(19)21-7-3-15(37-21)11-26-28-23(32)29-27-12-16-4-8-22(38-16)18-10-14(31(35)36)2-6-20(18)25/h1-12H,(H2,28,29,32)/b26-11-,27-12+
• InChIKey: XWJBDZQDZCRFRF-BWGHBQEHSA-N
• XLogP: 6.22
• TPSA: 178.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.21
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea?

The IUPAC name of 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea (CID 18529994) is 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea.

What is the SMILES notation for 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea?

The canonical SMILES for 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea is O=C(N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1.

What is the InChIKey of 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea?

The InChIKey is XWJBDZQDZCRFRF-BWGHBQEHSA-N. The full InChI is InChI=1S/C23H14Br2N6O7/c24-19-5-1-13(30(33)34)9-17(19)21-7-3-15(37-21)11-26-28-23(32)29-27-12-16-4-8-22(38-16)18-10-14(31(35)36)2-6-20(18)25/h1-12H,(H2,28,29,32)/b26-11-,27-12+.

What are the key properties of 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea?

1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea has a molecular weight of 646.21 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea is sourced from PubChem (CID 18529994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).