1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane

C14H15BrClNO3 — CID 81496445

IUPAC1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane
SMILESO=[N+]([O-])c1cccc(Br)c1OC1CC(Cl)C12CCCC2
InChIInChI=1S/C14H15BrClNO3/c15-9-4-3-5-10(17(18)19)13(9)20-12-8-11(16)14(12)6-1-2-7-14/h3-5,11-12H,1-2,6-8H2
InChIKeyWQMPGJCNSORIEN-UHFFFAOYSA-N
MW360.64 g/mol
LogP4.68
Rot. Bonds3

About 1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane

1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane (PubChem CID 81496445) has the molecular formula C14H15BrClNO3 and a molecular weight of 360.64 g/mol. Its IUPAC name is 1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane.

Molecular Properties

Compound Name1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane
PubChem CID81496445
Molecular FormulaC14H15BrClNO3
Molecular Weight360.64 g/mol
Exact Mass358.99
IUPAC Name1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane
SMILESO=[N+]([O-])c1cccc(Br)c1OC1CC(Cl)C12CCCC2
InChIInChI=1S/C14H15BrClNO3/c15-9-4-3-5-10(17(18)19)13(9)20-12-8-11(16)14(12)6-1-2-7-14/h3-5,11-12H,1-2,6-8H2
InChIKeyWQMPGJCNSORIEN-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-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832520
3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
CID 107719170
3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane
CID 66345711
3-bromo-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832519
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136
3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
CID 107719154
3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane
CID 66343285
3-chloro-1-(4-chloro-2-nitrophenoxy)spiro[3.4]octane
CID 66343835
3-(2-bromo-6-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 81499335
3-bromo-1-(2-methyl-3-nitrophenoxy)spiro[3.5]nonane
CID 66345775
3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
CID 66344932
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane?
The IUPAC name of 1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane (CID 81496445) is 1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane.
What is the SMILES notation for 1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane?
The canonical SMILES for 1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane is O=[N+]([O-])c1cccc(Br)c1OC1CC(Cl)C12CCCC2.
What is the InChIKey of 1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane?
The InChIKey is WQMPGJCNSORIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO3/c15-9-4-3-5-10(17(18)19)13(9)20-12-8-11(16)14(12)6-1-2-7-14/h3-5,11-12H,1-2,6-8H2.
What are the key properties of 1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane?
1-(2-bromo-6-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-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane is sourced from PubChem (CID 81496445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).