5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide

C20H10Br2ClN3O5 — CID 21376057

About 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376057) has the molecular formula C20H10Br2ClN3O5 and a molecular weight of 567.58 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21376057
• Molecular Formula: C20H10Br2ClN3O5
• Molecular Weight: 567.58 g/mol
• Exact Mass: 564.87
• IUPAC Name: 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: O=C(N/N=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1cc2cc(Br)cc(Br)c2o1
• InChI: InChI=1S/C20H10Br2ClN3O5/c21-11-5-10-6-18(31-19(10)15(22)7-11)20(27)25-24-9-13-2-4-17(30-13)14-3-1-12(23)8-16(14)26(28)29/h1-9H,(H,25,27)/b24-9-
• InChIKey: BCLDGJSSCSDYMW-OPVMPGTRSA-N
• XLogP: 6.54
• TPSA: 110.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21376057) is 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1cc2cc(Br)cc(Br)c2o1.

What is the InChIKey of 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is BCLDGJSSCSDYMW-OPVMPGTRSA-N. The full InChI is InChI=1S/C20H10Br2ClN3O5/c21-11-5-10-6-18(31-19(10)15(22)7-11)20(27)25-24-9-13-2-4-17(30-13)14-3-1-12(23)8-16(14)26(28)29/h1-9H,(H,25,27)/b24-9-.

What are the key properties of 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide?

5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 567.58 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).