N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

C14H17N3O4 — CID 2925642

IUPACN-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C14H17N3O4/c1-9(2)16-8-10(6-13(16)18)14(19)15-11-4-3-5-12(7-11)17(20)21/h3-5,7,9-10H,6,8H2,1-2H3,(H,15,19)
InChIKeyGBOMHZMCOJEVBR-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.79
Rot. Bonds4

About N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide

N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 2925642) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID2925642
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O
InChIInChI=1S/C14H17N3O4/c1-9(2)16-8-10(6-13(16)18)14(19)15-11-4-3-5-12(7-11)17(20)21/h3-5,7,9-10H,6,8H2,1-2H3,(H,15,19)
InChIKeyGBOMHZMCOJEVBR-UHFFFAOYSA-N
XLogP1.79
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 2925642) is N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1CC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O.
What is the InChIKey of N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is GBOMHZMCOJEVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(2)16-8-10(6-13(16)18)14(19)15-11-4-3-5-12(7-11)17(20)21/h3-5,7,9-10H,6,8H2,1-2H3,(H,15,19).
What are the key properties of N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 2925642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).