6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane

C13H13ClN2O — CID 167417942

IUPAC6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane
SMILES[C-]#[N+]c1ccc(OC2CC3(CNC3)C2)cc1Cl
InChIInChI=1S/C13H13ClN2O/c1-15-12-3-2-9(4-11(12)14)17-10-5-13(6-10)7-16-8-13/h2-4,10,16H,5-8H2
InChIKeyBODOTADOYNPCPZ-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.02
Rot. Bonds2

About 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane

6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane (PubChem CID 167417942) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane
PubChem CID167417942
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane
SMILES[C-]#[N+]c1ccc(OC2CC3(CNC3)C2)cc1Cl
InChIInChI=1S/C13H13ClN2O/c1-15-12-3-2-9(4-11(12)14)17-10-5-13(6-10)7-16-8-13/h2-4,10,16H,5-8H2
InChIKeyBODOTADOYNPCPZ-UHFFFAOYSA-N
XLogP3.02
TPSA25.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptan-2-yl]-pyrimidin-5-ylmethanone
CID 167417704
N-[2-(3-chloro-4-isocyanophenoxy)spiro[3.5]nonan-7-yl]-4-methylbenzamide
CID 170513846
4-(2-azaspiro[3.3]heptan-6-yloxy)-2-chlorobenzonitrile;2,2,2-trifluoroacetic acid
CID 155212978
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726
3-(3-chloro-4-isocyanophenoxy)-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
CID 153454047
6-(4-dimethylphosphorylphenoxy)-2-azaspiro[3.3]heptane
CID 177090898
1-[4-[[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]amino]phenyl]ethanone
CID 170513880
[3-(3-chloro-4-isocyanophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-(4-piperazin-1-ylphenyl)methanone
CID 169022707
4-(3-chloro-4-fluorophenoxy)-2,2,6,6-tetramethylpiperidine;hydrochloride
CID 67045904
2-[5-(3-chloro-4-isocyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3H-isoindol-1-one
CID 167417698
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane?
The IUPAC name of 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane (CID 167417942) is 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane is [C-]#[N+]c1ccc(OC2CC3(CNC3)C2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane?
The InChIKey is BODOTADOYNPCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-15-12-3-2-9(4-11(12)14)17-10-5-13(6-10)7-16-8-13/h2-4,10,16H,5-8H2.
What are the key properties of 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane?
6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane has a molecular weight of 248.71 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-isocyanophenoxy)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 167417942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).