1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine

C22H27BrFN3O8 — CID 87801734

IUPAC1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine
SMILESCOc1cc([N+](=O)[O-])ccc1OCCBr.COc1cc([N+](=O)[O-])ccc1OCCN1CCC(F)C1
InChIInChI=1S/C13H17FN2O4.C9H10BrNO4/c1-19-13-8-11(16(17)18)2-3-12(13)20-7-6-15-5-4-10(14)9-15;1-14-9-6-7(11(12)13)2-3-8(9)15-5-4-10/h2-3,8,10H,4-7,9H2,1H3;2-3,6H,4-5H2,1H3
InChIKeyKLNPREQGNSBAJX-UHFFFAOYSA-N
MW560.37 g/mol
LogP4.40
Rot. Bonds11

About 1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine

1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine (PubChem CID 87801734) has the molecular formula C22H27BrFN3O8 and a molecular weight of 560.37 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine
PubChem CID87801734
Molecular FormulaC22H27BrFN3O8
Molecular Weight560.37 g/mol
Exact Mass559.10
IUPAC Name1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine
SMILESCOc1cc([N+](=O)[O-])ccc1OCCBr.COc1cc([N+](=O)[O-])ccc1OCCN1CCC(F)C1
InChIInChI=1S/C13H17FN2O4.C9H10BrNO4/c1-19-13-8-11(16(17)18)2-3-12(13)20-7-6-15-5-4-10(14)9-15;1-14-9-6-7(11(12)13)2-3-8(9)15-5-4-10/h2-3,8,10H,4-7,9H2,1H3;2-3,6H,4-5H2,1H3
InChIKeyKLNPREQGNSBAJX-UHFFFAOYSA-N
XLogP4.40
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidin-2-amine
CID 91509694
4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine
CID 158012628
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 145108015
trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
CID 63703665
4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole
CID 46832211
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine?
The IUPAC name of 1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine (CID 87801734) is 1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine?
The canonical SMILES for 1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine is COc1cc([N+](=O)[O-])ccc1OCCBr.COc1cc([N+](=O)[O-])ccc1OCCN1CCC(F)C1.
What is the InChIKey of 1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine?
The InChIKey is KLNPREQGNSBAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4.C9H10BrNO4/c1-19-13-8-11(16(17)18)2-3-12(13)20-7-6-15-5-4-10(14)9-15;1-14-9-6-7(11(12)13)2-3-8(9)15-5-4-10/h2-3,8,10H,4-7,9H2,1H3;2-3,6H,4-5H2,1H3.
What are the key properties of 1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine?
1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine has a molecular weight of 560.37 g/mol, XLogP of 4.40, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-2-methoxy-4-nitrobenzene;3-fluoro-1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 87801734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).