2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide

C20H15Br2N3O5 — CID 3696175

About 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide

2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide (PubChem CID 3696175) has the molecular formula C20H15Br2N3O5 and a molecular weight of 537.16 g/mol. Its IUPAC name is 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
• PubChem CID: 3696175
• Molecular Formula: C20H15Br2N3O5
• Molecular Weight: 537.16 g/mol
• Exact Mass: 534.94
• IUPAC Name: 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
• SMILES: C=CCOc1c(Br)cc(C=C(C#N)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1Br
• InChI: InChI=1S/C20H15Br2N3O5/c1-3-6-30-19-15(21)8-12(9-16(19)22)7-13(11-23)20(26)24-17-5-4-14(29-2)10-18(17)25(27)28/h3-5,7-10H,1,6H2,2H3,(H,24,26)
• InChIKey: HJPZSDNNXBEXLH-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.16
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide (CID 3696175) is 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide is C=CCOc1c(Br)cc(C=C(C#N)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1Br.

What is the InChIKey of 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?

The InChIKey is HJPZSDNNXBEXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2N3O5/c1-3-6-30-19-15(21)8-12(9-16(19)22)7-13(11-23)20(26)24-17-5-4-14(29-2)10-18(17)25(27)28/h3-5,7-10H,1,6H2,2H3,(H,24,26).

What are the key properties of 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?

2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide has a molecular weight of 537.16 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3696175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).