Opera_ID_217

C₁₄H₁₈N₂O₅ — CID 874346

About Opera_ID_217

Opera_ID_217 (PubChem CID 874346) has the molecular formula C₁₄H₁₈N₂O₅ and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

• Compound Name: Opera_ID_217
• PubChem CID: 874346
• Molecular Formula: C₁₄H₁₈N₂O₅
• Molecular Weight: 294.31 g/mol
• Exact Mass: 294.12
• IUPAC Name: methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate
• SMILES: COC(=O)c1cc(C(=O)NCCC(C)C)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C14H18N2O5/c1-9(2)4-5-15-13(17)10-6-11(14(18)21-3)8-12(7-10)16(19)20/h6-9H,4-5H2,1-3H3,(H,15,17)
• InChIKey: HHIGOCXMKUNLQG-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.31
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 Opera_ID_217?

The IUPAC name of Opera_ID_217 (CID 874346) is methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate.

What is the SMILES notation for Opera_ID_217?

The canonical SMILES for Opera_ID_217 is COC(=O)c1cc(C(=O)NCCC(C)C)cc([N+](=O)[O-])c1.

What is the InChIKey of Opera_ID_217?

The InChIKey is HHIGOCXMKUNLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)4-5-15-13(17)10-6-11(14(18)21-3)8-12(7-10)16(19)20/h6-9H,4-5H2,1-3H3,(H,15,17).

What are the key properties of Opera_ID_217?

Opera_ID_217 has a molecular weight of 294.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Opera_ID_217 is sourced from PubChem (CID 874346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 874346 — identifiers, structure, computed properties (public domain)

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