5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one

C15H18N2O5 — CID 3077941

IUPAC5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
SMILESCCCCOC1CCC(=O)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O5/c1-2-3-10-22-14-9-8-13(18)16(14)15(19)11-4-6-12(7-5-11)17(20)21/h4-7,14H,2-3,8-10H2,1H3
InChIKeyAOXAHNRBOUJRAB-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.50
Rot. Bonds6

About 5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one

5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one (PubChem CID 3077941) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
PubChem CID3077941
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
SMILESCCCCOC1CCC(=O)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N2O5/c1-2-3-10-22-14-9-8-13(18)16(14)15(19)11-4-6-12(7-5-11)17(20)21/h4-7,14H,2-3,8-10H2,1H3
InChIKeyAOXAHNRBOUJRAB-UHFFFAOYSA-N
XLogP2.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one?
The IUPAC name of 5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one (CID 3077941) is 5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one.
What is the SMILES notation for 5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one?
The canonical SMILES for 5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one is CCCCOC1CCC(=O)N1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one?
The InChIKey is AOXAHNRBOUJRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-2-3-10-22-14-9-8-13(18)16(14)15(19)11-4-6-12(7-5-11)17(20)21/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one?
5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one has a molecular weight of 306.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one is sourced from PubChem (CID 3077941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).