3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide

C18H10Cl3N3O4 — CID 94846692

About 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide

3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 94846692) has the molecular formula C18H10Cl3N3O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
• PubChem CID: 94846692
• Molecular Formula: C18H10Cl3N3O4
• Molecular Weight: 438.65 g/mol
• Exact Mass: 436.97
• IUPAC Name: 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C18H10Cl3N3O4/c19-14-5-2-11(24(26)27)8-13(14)17-6-3-12(28-17)9-22-23-18(25)10-1-4-15(20)16(21)7-10/h1-9H,(H,23,25)/b22-9-
• InChIKey: ZZAQFXWCEICXHA-AFPJDJCSSA-N
• XLogP: 5.58
• TPSA: 97.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.65
LogP ≤ 5	5.58
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 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide?

The IUPAC name of 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide (CID 94846692) is 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide?

The canonical SMILES for 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide is O=C(N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide?

The InChIKey is ZZAQFXWCEICXHA-AFPJDJCSSA-N. The full InChI is InChI=1S/C18H10Cl3N3O4/c19-14-5-2-11(24(26)27)8-13(14)17-6-3-12(28-17)9-22-23-18(25)10-1-4-15(20)16(21)7-10/h1-9H,(H,23,25)/b22-9-.

What are the key properties of 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide?

3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 438.65 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 94846692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).