(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide

C21H14BrN3O4 — CID 18530827

About (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide

(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 18530827) has the molecular formula C21H14BrN3O4 and a molecular weight of 452.26 g/mol. Its IUPAC name is (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 18530827
• Molecular Formula: C21H14BrN3O4
• Molecular Weight: 452.26 g/mol
• Exact Mass: 451.02
• IUPAC Name: (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)o1
• InChI: InChI=1S/C21H14BrN3O4/c1-13-5-6-17(25(27)28)11-19(13)20-8-7-18(29-20)9-14(12-23)21(26)24-16-4-2-3-15(22)10-16/h2-11H,1H3,(H,24,26)/b14-9-
• InChIKey: CVORMQIDQNVCEW-ZROIWOOFSA-N
• XLogP: 5.47
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.26
LogP ≤ 5	5.47
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': '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 (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide (CID 18530827) is (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)o1.

What is the InChIKey of (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is CVORMQIDQNVCEW-ZROIWOOFSA-N. The full InChI is InChI=1S/C21H14BrN3O4/c1-13-5-6-17(25(27)28)11-19(13)20-8-7-18(29-20)9-14(12-23)21(26)24-16-4-2-3-15(22)10-16/h2-11H,1H3,(H,24,26)/b14-9-.

What are the key properties of (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?

(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 452.26 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 18530827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).