3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol

C14H16ClNO4 — CID 107719154

IUPAC3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
SMILESO=[N+]([O-])c1cccc(Cl)c1OC1CC(O)C12CCCC2
InChIInChI=1S/C14H16ClNO4/c15-9-4-3-5-10(16(18)19)13(9)20-12-8-11(17)14(12)6-1-2-7-14/h3-5,11-12,17H,1-2,6-8H2
InChIKeyBRYMRYXSONXAAA-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.32
Rot. Bonds3

About 3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol

3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol (PubChem CID 107719154) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol.

Molecular Properties

Compound Name3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
PubChem CID107719154
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
SMILESO=[N+]([O-])c1cccc(Cl)c1OC1CC(O)C12CCCC2
InChIInChI=1S/C14H16ClNO4/c15-9-4-3-5-10(16(18)19)13(9)20-12-8-11(17)14(12)6-1-2-7-14/h3-5,11-12,17H,1-2,6-8H2
InChIKeyBRYMRYXSONXAAA-UHFFFAOYSA-N
XLogP3.32
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.32
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

3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
CID 107719170
3-(2-nitrophenoxy)spiro[3.5]nonan-1-ol
CID 66366465
3-chloro-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832520
3-bromo-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832519
1-(2-bromo-6-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 81496445
1-chloro-2-(3-chlorocyclobutyl)oxy-3-nitrobenzene
CID 107719168
3-(3-methyl-4-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66368711
3-(4-nitrophenoxy)spiro[3.5]nonan-1-ol
CID 66366874
3-(4-methoxy-2-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66367717
3-(2-fluoro-6-nitrophenoxy)-2,2-dimethylcyclobutan-1-ol
CID 104832503
3-(2-chloro-6-nitrophenoxy)-2-propoxycyclobutan-1-ol
CID 107942675
3-(4-ethyl-2-nitrophenoxy)spiro[3.4]octan-1-ol
CID 66345446

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol?
The IUPAC name of 3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol (CID 107719154) is 3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol.
What is the SMILES notation for 3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol?
The canonical SMILES for 3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol is O=[N+]([O-])c1cccc(Cl)c1OC1CC(O)C12CCCC2.
What is the InChIKey of 3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol?
The InChIKey is BRYMRYXSONXAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c15-9-4-3-5-10(16(18)19)13(9)20-12-8-11(17)14(12)6-1-2-7-14/h3-5,11-12,17H,1-2,6-8H2.
What are the key properties of 3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol?
3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol has a molecular weight of 297.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol is sourced from PubChem (CID 107719154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).