3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane

C15H17Cl2NO3 — CID 107719170

IUPAC3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
SMILESO=[N+]([O-])c1cccc(Cl)c1OC1CC(Cl)C12CCCCC2
InChIInChI=1S/C15H17Cl2NO3/c16-10-5-4-6-11(18(19)20)14(10)21-13-9-12(17)15(13)7-2-1-3-8-15/h4-6,12-13H,1-3,7-9H2
InChIKeyGQRQNVWLDAHCFT-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.96
Rot. Bonds3

About 3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane

3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane (PubChem CID 107719170) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is 3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
PubChem CID107719170
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
SMILESO=[N+]([O-])c1cccc(Cl)c1OC1CC(Cl)C12CCCCC2
InChIInChI=1S/C15H17Cl2NO3/c16-10-5-4-6-11(18(19)20)14(10)21-13-9-12(17)15(13)7-2-1-3-8-15/h4-6,12-13H,1-3,7-9H2
InChIKeyGQRQNVWLDAHCFT-UHFFFAOYSA-N
XLogP4.96
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.96
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-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
CID 107719154
1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 81496445
3-chloro-1-(4-chloro-2-nitrophenoxy)spiro[3.4]octane
CID 66343835
3-bromo-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832519
1-chloro-2-(3-chlorocyclobutyl)oxy-3-nitrobenzene
CID 107719168
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136
3-chloro-1-(3-fluoro-4-nitrophenoxy)spiro[3.4]octane
CID 66343285
3-chloro-1-(2-fluoro-4-nitrophenoxy)spiro[3.5]nonane
CID 66344932
3-chloro-1-(3-chlorophenoxy)spiro[3.5]nonane
CID 66344419
3-bromo-1-(2-methyl-3-nitrophenoxy)spiro[3.5]nonane
CID 66345775
3-(2-chloro-6-fluorophenoxy)spiro[3.6]decan-1-amine
CID 83053402

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane?
The IUPAC name of 3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane (CID 107719170) is 3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane?
The canonical SMILES for 3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane is O=[N+]([O-])c1cccc(Cl)c1OC1CC(Cl)C12CCCCC2.
What is the InChIKey of 3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane?
The InChIKey is GQRQNVWLDAHCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c16-10-5-4-6-11(18(19)20)14(10)21-13-9-12(17)15(13)7-2-1-3-8-15/h4-6,12-13H,1-3,7-9H2.
What are the key properties of 3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane?
3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane has a molecular weight of 330.21 g/mol, XLogP of 4.96, 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-chloro-6-nitrophenoxy)spiro[3.5]nonane is sourced from PubChem (CID 107719170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).