3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

C19H13BrClN3O4 — CID 3619415

About 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide

3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 3619415) has the molecular formula C19H13BrClN3O4 and a molecular weight of 462.69 g/mol. Its IUPAC name is 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 3619415
• Molecular Formula: C19H13BrClN3O4
• Molecular Weight: 462.69 g/mol
• Exact Mass: 460.98
• IUPAC Name: 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
• SMILES: C=CCOc1ccc(Br)cc1C=C(C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C19H13BrClN3O4/c1-2-7-28-18-6-3-14(20)9-12(18)8-13(11-22)19(25)23-17-5-4-15(24(26)27)10-16(17)21/h2-6,8-10H,1,7H2,(H,23,25)
• InChIKey: SNZFTOJGHAVZLN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide (CID 3619415) is 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide.

What is the SMILES notation for 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?

The canonical SMILES for 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is C=CCOc1ccc(Br)cc1C=C(C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?

The InChIKey is SNZFTOJGHAVZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClN3O4/c1-2-7-28-18-6-3-14(20)9-12(18)8-13(11-22)19(25)23-17-5-4-15(24(26)27)10-16(17)21/h2-6,8-10H,1,7H2,(H,23,25).

What are the key properties of 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide?

3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 462.69 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-prop-2-enoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3619415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).