(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide

C₁₉H₁₆N₄O₅ — CID 108816721

About (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 108816721) has the molecular formula C₁₉H₁₆N₄O₅ and a molecular weight of 380.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide
• PubChem CID: 108816721
• Molecular Formula: C₁₉H₁₆N₄O₅
• Molecular Weight: 380.36 g/mol
• Exact Mass: 380.11
• IUPAC Name: (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide
• SMILES: N#C/C(=C/NCC1COc2ccccc2O1)C(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H16N4O5/c20-9-13(19(24)22-15-5-1-2-6-16(15)23(25)26)10-21-11-14-12-27-17-7-3-4-8-18(17)28-14/h1-8,10,14,21H,11-12H2,(H,22,24)/b13-10-
• InChIKey: JFCJTEWZGRHPNU-RAXLEYEMSA-N
• XLogP: 2.37
• TPSA: 126.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.36
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide (CID 108816721) is (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide is N#C/C(=C/NCC1COc2ccccc2O1)C(=O)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide?

The InChIKey is JFCJTEWZGRHPNU-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H16N4O5/c20-9-13(19(24)22-15-5-1-2-6-16(15)23(25)26)10-21-11-14-12-27-17-7-3-4-8-18(17)28-14/h1-8,10,14,21H,11-12H2,(H,22,24)/b13-10-.

What are the key properties of (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide?

(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 380.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108816721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108816721 — identifiers, structure, computed properties (public domain)

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