2-[2-(3-nitrophenyl)ethyl]pyrrolidine

C12H16N2O2 — CID 104703830

IUPAC2-[2-(3-nitrophenyl)ethyl]pyrrolidine
SMILESO=[N+]([O-])c1cccc(CCC2CCCN2)c1
InChIInChI=1S/C12H16N2O2/c15-14(16)12-5-1-3-10(9-12)6-7-11-4-2-8-13-11/h1,3,5,9,11,13H,2,4,6-8H2
InChIKeyJDLMKDXEFXTSCC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.28
Rot. Bonds4

About 2-[2-(3-nitrophenyl)ethyl]pyrrolidine

2-[2-(3-nitrophenyl)ethyl]pyrrolidine (PubChem CID 104703830) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)ethyl]pyrrolidine
PubChem CID104703830
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[2-(3-nitrophenyl)ethyl]pyrrolidine
SMILESO=[N+]([O-])c1cccc(CCC2CCCN2)c1
InChIInChI=1S/C12H16N2O2/c15-14(16)12-5-1-3-10(9-12)6-7-11-4-2-8-13-11/h1,3,5,9,11,13H,2,4,6-8H2
InChIKeyJDLMKDXEFXTSCC-UHFFFAOYSA-N
XLogP2.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
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

2-[2-[(3-nitrophenyl)methoxy]ethyl]piperidine
CID 62342977
2-(3-nitrophenyl)-N-(piperidin-2-ylmethyl)acetamide
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2-[2-(3-chlorophenyl)ethyl]pyrrolidine
CID 82077914
N-methyl-N-[(3-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106623093
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 67804264
2-[2-(3-nitrophenoxy)ethyl]piperidine;hydrochloride
CID 56830416
1-(3-nitrophenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972296
1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene
CID 90317395
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
2-[2-(3-methylphenyl)ethyl]azepane
CID 62544067
1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene
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2-[2-(3-methoxyphenyl)ethyl]azepane
CID 113443145

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)ethyl]pyrrolidine?
The IUPAC name of 2-[2-(3-nitrophenyl)ethyl]pyrrolidine (CID 104703830) is 2-[2-(3-nitrophenyl)ethyl]pyrrolidine.
What is the SMILES notation for 2-[2-(3-nitrophenyl)ethyl]pyrrolidine?
The canonical SMILES for 2-[2-(3-nitrophenyl)ethyl]pyrrolidine is O=[N+]([O-])c1cccc(CCC2CCCN2)c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)ethyl]pyrrolidine?
The InChIKey is JDLMKDXEFXTSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-14(16)12-5-1-3-10(9-12)6-7-11-4-2-8-13-11/h1,3,5,9,11,13H,2,4,6-8H2.
What are the key properties of 2-[2-(3-nitrophenyl)ethyl]pyrrolidine?
2-[2-(3-nitrophenyl)ethyl]pyrrolidine has a molecular weight of 220.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)ethyl]pyrrolidine is sourced from PubChem (CID 104703830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).