Dinocap

C₁₈H₂₈N₂O₆ — CID 156614068

About Dinocap

Dinocap (PubChem CID 156614068) has the molecular formula C₁₈H₂₈N₂O₆ and a molecular weight of 368.43 g/mol. Its IUPAC name is (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane.

Molecular Properties

• Compound Name: Dinocap
• PubChem CID: 156614068
• Molecular Formula: C₁₈H₂₈N₂O₆
• Molecular Weight: 368.43 g/mol
• Exact Mass: 368.19
• IUPAC Name: (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane
• SMILES: C/C=C/C(=O)Oc1ccccc1[N+](=O)[O-].CCCCCCCC.O=NO
• InChI: InChI=1S/C10H9NO4.C8H18.HNO2/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14;1-3-5-7-8-6-4-2;2-1-3/h2-7H,1H3;3-8H2,1-2H3;(H,2,3)/b5-2+
• InChIKey: ZVJZHLVSRSKTNE-OPIVVEOKSA-N
• XLogP: 5.59
• TPSA: 119.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.43
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dinocap?

The IUPAC name of Dinocap (CID 156614068) is (2-nitrophenyl) (E)-but-2-enoate;nitrous acid;octane.

What is the SMILES notation for Dinocap?

The canonical SMILES for Dinocap is C/C=C/C(=O)Oc1ccccc1[N+](=O)[O-].CCCCCCCC.O=NO.

What is the InChIKey of Dinocap?

The InChIKey is ZVJZHLVSRSKTNE-OPIVVEOKSA-N. The full InChI is InChI=1S/C10H9NO4.C8H18.HNO2/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14;1-3-5-7-8-6-4-2;2-1-3/h2-7H,1H3;3-8H2,1-2H3;(H,2,3)/b5-2+;;.

What are the key properties of Dinocap?

Dinocap has a molecular weight of 368.43 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Dinocap is sourced from PubChem (CID 156614068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156614068 — identifiers, structure, computed properties (public domain)

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