3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine

C14H17BrN2O3 — CID 66350966

IUPAC3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
SMILESNC1CC(Oc2ccc(Br)cc2[N+](=O)[O-])C12CCCC2
InChIInChI=1S/C14H17BrN2O3/c15-9-3-4-11(10(7-9)17(18)19)20-13-8-12(16)14(13)5-1-2-6-14/h3-4,7,12-13H,1-2,5-6,8,16H2
InChIKeyTWUITPBOLHJGSE-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.40
Rot. Bonds3

About 3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine

3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine (PubChem CID 66350966) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
PubChem CID66350966
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
SMILESNC1CC(Oc2ccc(Br)cc2[N+](=O)[O-])C12CCCC2
InChIInChI=1S/C14H17BrN2O3/c15-9-3-4-11(10(7-9)17(18)19)20-13-8-12(16)14(13)5-1-2-6-14/h3-4,7,12-13H,1-2,5-6,8,16H2
InChIKeyTWUITPBOLHJGSE-UHFFFAOYSA-N
XLogP3.40
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136
3-(2,4-dibromophenoxy)spiro[3.4]octan-1-amine
CID 66352704
3-(5-fluoro-2-nitrophenoxy)spiro[3.5]nonan-1-amine
CID 66357950
3-(5-bromo-2-methylphenoxy)spiro[3.4]octan-1-amine
CID 107287279
4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
3-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-1-amine
CID 114677220
3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine
CID 79465222
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
3-chloro-1-(4-chloro-2-nitrophenoxy)spiro[3.4]octane
CID 66343835
3-(6-bromonaphthalen-2-yl)oxyspiro[3.4]octan-1-amine
CID 66357532
3-(4-methoxy-2-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66367717
3-(2-bromo-4-chlorophenoxy)spiro[3.4]octan-1-amine
CID 66357945

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine?
The IUPAC name of 3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine (CID 66350966) is 3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine?
The canonical SMILES for 3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine is NC1CC(Oc2ccc(Br)cc2[N+](=O)[O-])C12CCCC2.
What is the InChIKey of 3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine?
The InChIKey is TWUITPBOLHJGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-9-3-4-11(10(7-9)17(18)19)20-13-8-12(16)14(13)5-1-2-6-14/h3-4,7,12-13H,1-2,5-6,8,16H2.
What are the key properties of 3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine?
3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine has a molecular weight of 341.21 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine is sourced from PubChem (CID 66350966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).