1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine

C17H22N2O4 — CID 175361759

IUPAC1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine
SMILESO=[N+]([O-])c1cccc(OC2CCCCO2)c1C=CN1CCCC1
InChIInChI=1S/C17H22N2O4/c20-19(21)15-6-5-7-16(23-17-8-1-4-13-22-17)14(15)9-12-18-10-2-3-11-18/h5-7,9,12,17H,1-4,8,10-11,13H2
InChIKeyQVBIQCXFQQYYTA-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.57
Rot. Bonds5

About 1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine

1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine (PubChem CID 175361759) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine
PubChem CID175361759
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine
SMILESO=[N+]([O-])c1cccc(OC2CCCCO2)c1C=CN1CCCC1
InChIInChI=1S/C17H22N2O4/c20-19(21)15-6-5-7-16(23-17-8-1-4-13-22-17)14(15)9-12-18-10-2-3-11-18/h5-7,9,12,17H,1-4,8,10-11,13H2
InChIKeyQVBIQCXFQQYYTA-UHFFFAOYSA-N
XLogP3.57
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
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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Related Compounds

1-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine
CID 58607318
2-[5-(benzenesulfonyl)-2-nitrophenoxy]oxane
CID 22924240
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695
(2S)-2-(2-ethynylphenoxy)oxane
CID 86326828
1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine
CID 168946857
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
(2S)-2-(2,3-diethynylphenoxy)oxane
CID 102172990
2-(2-ethenylphenoxy)oxecane
CID 139905565
2-hydroxyimino-2-[2-(oxan-2-yloxy)phenyl]acetic acid
CID 140985567
2-(3,5-dinitrophenoxy)oxane
CID 71368751
2-[2-(2-fluoroethynyl)phenoxy]oxane
CID 139891830
2-methyl-1-(2-nitrophenoxy)piperidine
CID 12720965

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine?
The IUPAC name of 1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine (CID 175361759) is 1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine.
What is the SMILES notation for 1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine?
The canonical SMILES for 1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine is O=[N+]([O-])c1cccc(OC2CCCCO2)c1C=CN1CCCC1.
What is the InChIKey of 1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine?
The InChIKey is QVBIQCXFQQYYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-19(21)15-6-5-7-16(23-17-8-1-4-13-22-17)14(15)9-12-18-10-2-3-11-18/h5-7,9,12,17H,1-4,8,10-11,13H2.
What are the key properties of 1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine?
1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine has a molecular weight of 318.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine is sourced from PubChem (CID 175361759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).