3-(3-methoxy-4-nitrophenoxy)pyrrolidine

C11H14N2O4 — CID 63676879

IUPAC3-(3-methoxy-4-nitrophenoxy)pyrrolidine
SMILESCOc1cc(OC2CCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-16-11-6-8(2-3-10(11)13(14)15)17-9-4-5-12-7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeyHJGCENPCBUWZMV-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.34
Rot. Bonds4

About 3-(3-methoxy-4-nitrophenoxy)pyrrolidine

3-(3-methoxy-4-nitrophenoxy)pyrrolidine (PubChem CID 63676879) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(3-methoxy-4-nitrophenoxy)pyrrolidine.

Molecular Properties

Compound Name3-(3-methoxy-4-nitrophenoxy)pyrrolidine
PubChem CID63676879
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-(3-methoxy-4-nitrophenoxy)pyrrolidine
SMILESCOc1cc(OC2CCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-16-11-6-8(2-3-10(11)13(14)15)17-9-4-5-12-7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeyHJGCENPCBUWZMV-UHFFFAOYSA-N
XLogP1.34
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-methoxy-4-nitrophenoxy)pyrrolidine?
The IUPAC name of 3-(3-methoxy-4-nitrophenoxy)pyrrolidine (CID 63676879) is 3-(3-methoxy-4-nitrophenoxy)pyrrolidine.
What is the SMILES notation for 3-(3-methoxy-4-nitrophenoxy)pyrrolidine?
The canonical SMILES for 3-(3-methoxy-4-nitrophenoxy)pyrrolidine is COc1cc(OC2CCNC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-4-nitrophenoxy)pyrrolidine?
The InChIKey is HJGCENPCBUWZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-16-11-6-8(2-3-10(11)13(14)15)17-9-4-5-12-7-9/h2-3,6,9,12H,4-5,7H2,1H3.
What are the key properties of 3-(3-methoxy-4-nitrophenoxy)pyrrolidine?
3-(3-methoxy-4-nitrophenoxy)pyrrolidine has a molecular weight of 238.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-nitrophenoxy)pyrrolidine is sourced from PubChem (CID 63676879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).