1-ethyl-3-(2-nitrophenoxy)pyrrolidine

C12H16N2O3 — CID 68790701

IUPAC1-ethyl-3-(2-nitrophenoxy)pyrrolidine
SMILESCCN1CCC(Oc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16N2O3/c1-2-13-8-7-10(9-13)17-12-6-4-3-5-11(12)14(15)16/h3-6,10H,2,7-9H2,1H3
InChIKeyYYINYPJMPZOOKZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.07
Rot. Bonds4

About 1-ethyl-3-(2-nitrophenoxy)pyrrolidine

1-ethyl-3-(2-nitrophenoxy)pyrrolidine (PubChem CID 68790701) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-ethyl-3-(2-nitrophenoxy)pyrrolidine.

Molecular Properties

Compound Name1-ethyl-3-(2-nitrophenoxy)pyrrolidine
PubChem CID68790701
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-ethyl-3-(2-nitrophenoxy)pyrrolidine
SMILESCCN1CCC(Oc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16N2O3/c1-2-13-8-7-10(9-13)17-12-6-4-3-5-11(12)14(15)16/h3-6,10H,2,7-9H2,1H3
InChIKeyYYINYPJMPZOOKZ-UHFFFAOYSA-N
XLogP2.07
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
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 1-ethyl-3-(2-nitrophenoxy)pyrrolidine?
The IUPAC name of 1-ethyl-3-(2-nitrophenoxy)pyrrolidine (CID 68790701) is 1-ethyl-3-(2-nitrophenoxy)pyrrolidine.
What is the SMILES notation for 1-ethyl-3-(2-nitrophenoxy)pyrrolidine?
The canonical SMILES for 1-ethyl-3-(2-nitrophenoxy)pyrrolidine is CCN1CCC(Oc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-ethyl-3-(2-nitrophenoxy)pyrrolidine?
The InChIKey is YYINYPJMPZOOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-13-8-7-10(9-13)17-12-6-4-3-5-11(12)14(15)16/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 1-ethyl-3-(2-nitrophenoxy)pyrrolidine?
1-ethyl-3-(2-nitrophenoxy)pyrrolidine has a molecular weight of 236.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-nitrophenoxy)pyrrolidine is sourced from PubChem (CID 68790701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).