1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine

C13H15FN2O3 — CID 133465243

IUPAC1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine
SMILESC=CCOC1CCN(c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H15FN2O3/c1-2-7-19-11-5-6-15(9-11)13-4-3-10(16(17)18)8-12(13)14/h2-4,8,11H,1,5-7,9H2
InChIKeyOVFQDVSPIOIPSU-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.52
Rot. Bonds5

About 1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine

1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine (PubChem CID 133465243) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine
PubChem CID133465243
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine
SMILESC=CCOC1CCN(c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H15FN2O3/c1-2-7-19-11-5-6-15(9-11)13-4-3-10(16(17)18)8-12(13)14/h2-4,8,11H,1,5-7,9H2
InChIKeyOVFQDVSPIOIPSU-UHFFFAOYSA-N
XLogP2.52
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465446
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465324
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91380231
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
[1-[[1-(2-fluoro-4-nitrophenyl)azetidin-3-yl]methyl]piperidin-4-yl] carbamate
CID 175537838
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
CID 133465388
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine (CID 133465243) is 1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine is C=CCOC1CCN(c2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine?
The InChIKey is OVFQDVSPIOIPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-2-7-19-11-5-6-15(9-11)13-4-3-10(16(17)18)8-12(13)14/h2-4,8,11H,1,5-7,9H2.
What are the key properties of 1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine?
1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine has a molecular weight of 266.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine is sourced from PubChem (CID 133465243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).