3-nitrocyclopent-2-en-1-one

C5H5NO3 — CID 12657513

IUPAC3-nitrocyclopent-2-en-1-one
SMILESO=C1C=C([N+](=O)[O-])CC1
InChIInChI=1S/C5H5NO3/c7-5-2-1-4(3-5)6(8)9/h3H,1-2H2
InChIKeyPKAJHKKIFBEREG-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.51
Rot. Bonds1

About 3-nitrocyclopent-2-en-1-one

3-nitrocyclopent-2-en-1-one (PubChem CID 12657513) has the molecular formula C5H5NO3 and a molecular weight of 127.10 g/mol. Its IUPAC name is 3-nitrocyclopent-2-en-1-one.

Molecular Properties

Compound Name3-nitrocyclopent-2-en-1-one
PubChem CID12657513
Molecular FormulaC5H5NO3
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Name3-nitrocyclopent-2-en-1-one
SMILESO=C1C=C([N+](=O)[O-])CC1
InChIInChI=1S/C5H5NO3/c7-5-2-1-4(3-5)6(8)9/h3H,1-2H2
InChIKeyPKAJHKKIFBEREG-UHFFFAOYSA-N
XLogP0.51
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.51
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 3-nitrocyclopent-2-en-1-one?
The IUPAC name of 3-nitrocyclopent-2-en-1-one (CID 12657513) is 3-nitrocyclopent-2-en-1-one.
What is the SMILES notation for 3-nitrocyclopent-2-en-1-one?
The canonical SMILES for 3-nitrocyclopent-2-en-1-one is O=C1C=C([N+](=O)[O-])CC1.
What is the InChIKey of 3-nitrocyclopent-2-en-1-one?
The InChIKey is PKAJHKKIFBEREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3/c7-5-2-1-4(3-5)6(8)9/h3H,1-2H2.
What are the key properties of 3-nitrocyclopent-2-en-1-one?
3-nitrocyclopent-2-en-1-one has a molecular weight of 127.10 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrocyclopent-2-en-1-one is sourced from PubChem (CID 12657513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).