N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

C19H11Br3ClN3O5 — CID 99654874

About N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide

N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (PubChem CID 99654874) has the molecular formula C19H11Br3ClN3O5 and a molecular weight of 636.48 g/mol. Its IUPAC name is N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
• PubChem CID: 99654874
• Molecular Formula: C19H11Br3ClN3O5
• Molecular Weight: 636.48 g/mol
• Exact Mass: 632.79
• IUPAC Name: N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
• SMILES: O=C(COc1c(Br)cc(Br)cc1Br)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
• InChI: InChI=1S/C19H11Br3ClN3O5/c20-10-5-14(21)19(15(22)6-10)30-9-18(27)25-24-8-12-2-4-17(31-12)13-3-1-11(26(28)29)7-16(13)23/h1-8H,9H2,(H,25,27)/b24-8-
• InChIKey: UROALTBVEQGNMO-GYRAYZOKSA-N
• XLogP: 6.32
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.48
LogP ≤ 5	6.32
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 N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?

The IUPAC name of N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide (CID 99654874) is N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide.

What is the SMILES notation for N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?

The canonical SMILES for N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is O=C(COc1c(Br)cc(Br)cc1Br)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.

What is the InChIKey of N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?

The InChIKey is UROALTBVEQGNMO-GYRAYZOKSA-N. The full InChI is InChI=1S/C19H11Br3ClN3O5/c20-10-5-14(21)19(15(22)6-10)30-9-18(27)25-24-8-12-2-4-17(31-12)13-3-1-11(26(28)29)7-16(13)23/h1-8H,9H2,(H,25,27)/b24-8-.

What are the key properties of N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide?

N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide has a molecular weight of 636.48 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide is sourced from PubChem (CID 99654874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).