4-(1-nitropropyl)cyclopent-2-en-1-one

C₈H₁₁NO₃ — CID 16754748

About 4-(1-nitropropyl)cyclopent-2-en-1-one

4-(1-nitropropyl)cyclopent-2-en-1-one (PubChem CID 16754748) has the molecular formula C₈H₁₁NO₃ and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-(1-nitropropyl)cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: 4-(1-nitropropyl)cyclopent-2-en-1-one
• PubChem CID: 16754748
• Molecular Formula: C₈H₁₁NO₃
• Molecular Weight: 169.18 g/mol
• Exact Mass: 169.07
• IUPAC Name: 4-(1-nitropropyl)cyclopent-2-en-1-one
• SMILES: CCC(C1C=CC(=O)C1)[N+](=O)[O-]
• InChI: InChI=1S/C8H11NO3/c1-2-8(9(11)12)6-3-4-7(10)5-6/h3-4,6,8H,2,5H2,1H3
• InChIKey: TWJNZEYZCPWGOX-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 60.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	169.18
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-(1-nitropropyl)cyclopent-2-en-1-one?

The IUPAC name of 4-(1-nitropropyl)cyclopent-2-en-1-one (CID 16754748) is 4-(1-nitropropyl)cyclopent-2-en-1-one.

What is the SMILES notation for 4-(1-nitropropyl)cyclopent-2-en-1-one?

The canonical SMILES for 4-(1-nitropropyl)cyclopent-2-en-1-one is CCC(C1C=CC(=O)C1)[N+](=O)[O-].

What is the InChIKey of 4-(1-nitropropyl)cyclopent-2-en-1-one?

The InChIKey is TWJNZEYZCPWGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-8(9(11)12)6-3-4-7(10)5-6/h3-4,6,8H,2,5H2,1H3.

What are the key properties of 4-(1-nitropropyl)cyclopent-2-en-1-one?

4-(1-nitropropyl)cyclopent-2-en-1-one has a molecular weight of 169.18 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-nitropropyl)cyclopent-2-en-1-one is sourced from PubChem (CID 16754748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16754748 — identifiers, structure, computed properties (public domain)

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