2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one

C13H16N2O3 — CID 2944521

IUPAC2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O3/c1-10(13(16)14-8-2-3-9-14)11-4-6-12(7-5-11)15(17)18/h4-7,10H,2-3,8-9H2,1H3
InChIKeyQNBWJBXYYLFGOE-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.32
Rot. Bonds3

About 2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one

2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 2944521) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID2944521
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C(=O)N1CCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O3/c1-10(13(16)14-8-2-3-9-14)11-4-6-12(7-5-11)15(17)18/h4-7,10H,2-3,8-9H2,1H3
InChIKeyQNBWJBXYYLFGOE-UHFFFAOYSA-N
XLogP2.32
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.32
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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Related Compounds

3-(4-Aminophenyl)-1-(1-pyrrolidinyl)-1-propanone
CID 847784
1-(4-Nitrophenyl)-2-pyrrolidin-1-yl-pentan-1-one
CID 11357862
N-Methyl-2-(2-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10044490
N-Methyl-2-(3-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10316899
3-(2-(Dimethylamino)ethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 3095535
(4-Nitrophenyl)(pyrrolidin-1-yl)methanone
CID 386112
1-(2-Fluorophenyl)-4-[2-(4-nitrophenyl)propanoyl]piperazine
CID 2944230
N-cycloheptyl-2-(4-nitrophenyl)propanamide
CID 2944341
Ethyl 4-[2-(4-nitrophenyl)propanoyl]-1-piperazinecarboxylate
CID 2944448
N-(1-Methyl-2-phenyl-ethyl)-2-(4-nitro-phenyl)-acetamide
CID 3104541
N-cycloheptyl-2-(4-nitrophenyl)acetamide
CID 3546661
N-Methyl-2-(4-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10248394

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one (CID 2944521) is 2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one is CC(C(=O)N1CCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is QNBWJBXYYLFGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10(13(16)14-8-2-3-9-14)11-4-6-12(7-5-11)15(17)18/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one?
2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 248.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 2944521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).