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

C8H11NO3 — CID 16754748

IUPAC4-(1-nitropropyl)cyclopent-2-en-1-one
SMILESCCC(C1C=CC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C8H11NO3/c1-2-8(9(11)12)6-3-4-7(10)5-6/h3-4,6,8H,2,5H2,1H3
InChIKeyTWJNZEYZCPWGOX-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.19
Rot. Bonds3

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 Name4-(1-nitropropyl)cyclopent-2-en-1-one
PubChem CID16754748
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-(1-nitropropyl)cyclopent-2-en-1-one
SMILESCCC(C1C=CC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C8H11NO3/c1-2-8(9(11)12)6-3-4-7(10)5-6/h3-4,6,8H,2,5H2,1H3
InChIKeyTWJNZEYZCPWGOX-UHFFFAOYSA-N
XLogP1.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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).