1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine

C14H17FN2O4 — CID 133465324

IUPAC1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine
SMILESC=CCOC1CCN(c2cc(OC)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17FN2O4/c1-3-6-21-10-4-5-16(9-10)12-8-14(20-2)11(15)7-13(12)17(18)19/h3,7-8,10H,1,4-6,9H2,2H3
InChIKeyJWGHMQVTPZNFIX-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.52
Rot. Bonds6

About 1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine

1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine (PubChem CID 133465324) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine.

Molecular Properties

Compound Name1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine
PubChem CID133465324
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine
SMILESC=CCOC1CCN(c2cc(OC)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17FN2O4/c1-3-6-21-10-4-5-16(9-10)12-8-14(20-2)11(15)7-13(12)17(18)19/h3,7-8,10H,1,4-6,9H2,2H3
InChIKeyJWGHMQVTPZNFIX-UHFFFAOYSA-N
XLogP2.52
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465243
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
CID 133378915
4-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methyl]-2,6-dimethylmorpholine
CID 133447843
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 133360814
(2,6-dimethylmorpholin-4-yl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133373817

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine?
The IUPAC name of 1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine (CID 133465324) is 1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine.
What is the SMILES notation for 1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine?
The canonical SMILES for 1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine is C=CCOC1CCN(c2cc(OC)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine?
The InChIKey is JWGHMQVTPZNFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-3-6-21-10-4-5-16(9-10)12-8-14(20-2)11(15)7-13(12)17(18)19/h3,7-8,10H,1,4-6,9H2,2H3.
What are the key properties of 1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine?
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine has a molecular weight of 296.30 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine is sourced from PubChem (CID 133465324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).