1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride

C12H15ClN2O3 — CID 70071583

IUPAC1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O3.ClH/c15-12-2-1-8-13(12)9-7-10-3-5-11(6-4-10)14(16)17;/h3-6H,1-2,7-9H2;1H
InChIKeyFFDZIKHYJDMTFT-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.18
Rot. Bonds4

About 1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride

1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride (PubChem CID 70071583) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
PubChem CID70071583
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O3.ClH/c15-12-2-1-8-13(12)9-7-10-3-5-11(6-4-10)14(16)17;/h3-6H,1-2,7-9H2;1H
InChIKeyFFDZIKHYJDMTFT-UHFFFAOYSA-N
XLogP2.18
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.18
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

1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
1-[2-(4-aminophenyl)ethyl]pyrrolidin-2-one
CID 10584340
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
amino-[2-amino-5-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-oxoazanium
CID 18176363
2-(4-nitrophenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78802488
1-[2-(4-nitrophenyl)-2-oxoethyl]piperidin-2-one
CID 62024655
7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline
CID 163361042
4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide
CID 95321177
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146883
1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride (CID 70071583) is 1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride is Cl.O=C1CCCN1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is FFDZIKHYJDMTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3.ClH/c15-12-2-1-8-13(12)9-7-10-3-5-11(6-4-10)14(16)17;/h3-6H,1-2,7-9H2;1H.
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride?
1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 270.72 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 70071583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).