cyclopent-3-en-1-ylmethyl 4-nitrobenzoate

C13H13NO4 — CID 67395687

IUPACcyclopent-3-en-1-ylmethyl 4-nitrobenzoate
SMILESO=C(OCC1CC=CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO4/c15-13(18-9-10-3-1-2-4-10)11-5-7-12(8-6-11)14(16)17/h1-2,5-8,10H,3-4,9H2
InChIKeyVPLWVHVMMPEUCN-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.72
Rot. Bonds4

About cyclopent-3-en-1-ylmethyl 4-nitrobenzoate

cyclopent-3-en-1-ylmethyl 4-nitrobenzoate (PubChem CID 67395687) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is cyclopent-3-en-1-ylmethyl 4-nitrobenzoate.

Molecular Properties

Compound Namecyclopent-3-en-1-ylmethyl 4-nitrobenzoate
PubChem CID67395687
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namecyclopent-3-en-1-ylmethyl 4-nitrobenzoate
SMILESO=C(OCC1CC=CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13NO4/c15-13(18-9-10-3-1-2-4-10)11-5-7-12(8-6-11)14(16)17/h1-2,5-8,10H,3-4,9H2
InChIKeyVPLWVHVMMPEUCN-UHFFFAOYSA-N
XLogP2.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 cyclopent-3-en-1-ylmethyl 4-nitrobenzoate?
The IUPAC name of cyclopent-3-en-1-ylmethyl 4-nitrobenzoate (CID 67395687) is cyclopent-3-en-1-ylmethyl 4-nitrobenzoate.
What is the SMILES notation for cyclopent-3-en-1-ylmethyl 4-nitrobenzoate?
The canonical SMILES for cyclopent-3-en-1-ylmethyl 4-nitrobenzoate is O=C(OCC1CC=CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of cyclopent-3-en-1-ylmethyl 4-nitrobenzoate?
The InChIKey is VPLWVHVMMPEUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-13(18-9-10-3-1-2-4-10)11-5-7-12(8-6-11)14(16)17/h1-2,5-8,10H,3-4,9H2.
What are the key properties of cyclopent-3-en-1-ylmethyl 4-nitrobenzoate?
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate has a molecular weight of 247.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-ylmethyl 4-nitrobenzoate is sourced from PubChem (CID 67395687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).