1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane

C14H15BrClNO3 — CID 66344136

IUPAC1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
SMILESO=[N+]([O-])c1cc(Br)ccc1OC1CC(Cl)C12CCCC2
InChIInChI=1S/C14H15BrClNO3/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,1-2,5-6,8H2
InChIKeyJGCWNHMAXYZGTK-UHFFFAOYSA-N
MW360.64 g/mol
LogP4.68
Rot. Bonds3

About 1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane

1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane (PubChem CID 66344136) has the molecular formula C14H15BrClNO3 and a molecular weight of 360.64 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
PubChem CID66344136
Molecular FormulaC14H15BrClNO3
Molecular Weight360.64 g/mol
Exact Mass358.99
IUPAC Name1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
SMILESO=[N+]([O-])c1cc(Br)ccc1OC1CC(Cl)C12CCCC2
InChIInChI=1S/C14H15BrClNO3/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,1-2,5-6,8H2
InChIKeyJGCWNHMAXYZGTK-UHFFFAOYSA-N
XLogP4.68
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
CID 66350966
3-chloro-1-(4-chloro-2-nitrophenoxy)spiro[3.4]octane
CID 66343835
3-chloro-1-(2,4-dibromophenoxy)spiro[3.5]nonane
CID 66346019
1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane
CID 66345790
1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 81496445
3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane
CID 66343285
1-(5-bromo-2-chlorophenoxy)-3-chlorospiro[3.6]decane
CID 66345592
3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
CID 66344932
4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832520
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
CID 107719170

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane?
The IUPAC name of 1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane (CID 66344136) is 1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane.
What is the SMILES notation for 1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane?
The canonical SMILES for 1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane is O=[N+]([O-])c1cc(Br)ccc1OC1CC(Cl)C12CCCC2.
What is the InChIKey of 1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane?
The InChIKey is JGCWNHMAXYZGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO3/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,1-2,5-6,8H2.
What are the key properties of 1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane?
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane has a molecular weight of 360.64 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane is sourced from PubChem (CID 66344136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).