3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane

C14H15ClFNO3 — CID 104832520

IUPAC3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
SMILESO=[N+]([O-])c1cccc(F)c1OC1CC(Cl)C12CCCC2
InChIInChI=1S/C14H15ClFNO3/c15-11-8-12(14(11)6-1-2-7-14)20-13-9(16)4-3-5-10(13)17(18)19/h3-5,11-12H,1-2,6-8H2
InChIKeyGMDMQAXEXYHTIJ-UHFFFAOYSA-N
MW299.73 g/mol
LogP4.05
Rot. Bonds3

About 3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane

3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane (PubChem CID 104832520) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
PubChem CID104832520
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
SMILESO=[N+]([O-])c1cccc(F)c1OC1CC(Cl)C12CCCC2
InChIInChI=1S/C14H15ClFNO3/c15-11-8-12(14(11)6-1-2-7-14)20-13-9(16)4-3-5-10(13)17(18)19/h3-5,11-12H,1-2,6-8H2
InChIKeyGMDMQAXEXYHTIJ-UHFFFAOYSA-N
XLogP4.05
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 54.05
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-bromo-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832519
3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
CID 107719170
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
3-chloro-1-(4-chloro-2-nitrophenoxy)spiro[3.4]octane
CID 66343835
3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
CID 107719154
3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
CID 66344932
3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 104832503
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136
2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol
CID 104832502
3-chloro-1-(2-fluoro-3-methylphenoxy)spiro[3.4]octane
CID 107662297
1-amino-3-(2-fluoro-6-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 104832318

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane?
The IUPAC name of 3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane (CID 104832520) is 3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane?
The canonical SMILES for 3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane is O=[N+]([O-])c1cccc(F)c1OC1CC(Cl)C12CCCC2.
What is the InChIKey of 3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane?
The InChIKey is GMDMQAXEXYHTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c15-11-8-12(14(11)6-1-2-7-14)20-13-9(16)4-3-5-10(13)17(18)19/h3-5,11-12H,1-2,6-8H2.
What are the key properties of 3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane?
3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane has a molecular weight of 299.73 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane is sourced from PubChem (CID 104832520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).