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

C13H14N2O5 — CID 3077934

IUPAC5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
SMILESCCOC1CCC(=O)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-2-20-12-8-7-11(16)14(12)13(17)9-3-5-10(6-4-9)15(18)19/h3-6,12H,2,7-8H2,1H3
InChIKeyVIYNOMFQVLFKHD-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.72
Rot. Bonds4

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

5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one (PubChem CID 3077934) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
PubChem CID3077934
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one
SMILESCCOC1CCC(=O)N1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-2-20-12-8-7-11(16)14(12)13(17)9-3-5-10(6-4-9)15(18)19/h3-6,12H,2,7-8H2,1H3
InChIKeyVIYNOMFQVLFKHD-UHFFFAOYSA-N
XLogP1.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
[5-ethoxy-3-(2-phenylethyl)pyrazolidin-1-yl]-(4-nitrophenyl)methanone
CID 67424483
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 103352434
ethyl 2-[[1-(4-nitrobenzoyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]acetate
CID 19608219
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
ethyl 2-[7-chloro-1-(4-nitrobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 22071819
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 51257049
(5S)-5-ethoxy-1-(4-nitrophenyl)-4,5-dihydrotriazole
CID 92982302
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 22875200

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one?
The IUPAC name of 5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one (CID 3077934) is 5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one.
What is the SMILES notation for 5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one?
The canonical SMILES for 5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one is CCOC1CCC(=O)N1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one?
The InChIKey is VIYNOMFQVLFKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-2-20-12-8-7-11(16)14(12)13(17)9-3-5-10(6-4-9)15(18)19/h3-6,12H,2,7-8H2,1H3.
What are the key properties of 5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one?
5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one has a molecular weight of 278.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-(4-nitrobenzoyl)pyrrolidin-2-one is sourced from PubChem (CID 3077934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).