1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine

C16H19ClN2O — CID 117469848

IUPAC1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine
SMILESO=C=NC1(c2cc(Cl)ccc2N2CCCCC2)CCC1
InChIInChI=1S/C16H19ClN2O/c17-13-5-6-15(19-9-2-1-3-10-19)14(11-13)16(18-12-20)7-4-8-16/h5-6,11H,1-4,7-10H2
InChIKeyNOMCVTLNJVZPIM-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.05
Rot. Bonds3

About 1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine

1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine (PubChem CID 117469848) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine
PubChem CID117469848
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine
SMILESO=C=NC1(c2cc(Cl)ccc2N2CCCCC2)CCC1
InChIInChI=1S/C16H19ClN2O/c17-13-5-6-15(19-9-2-1-3-10-19)14(11-13)16(18-12-20)7-4-8-16/h5-6,11H,1-4,7-10H2
InChIKeyNOMCVTLNJVZPIM-UHFFFAOYSA-N
XLogP4.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[4-fluoro-2-(1-isocyanatocyclopentyl)phenyl]piperidine
CID 117465962
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
CID 117387543
1-(5-chloro-2-piperidin-1-ylphenyl)cyclopentan-1-amine
CID 117447140
1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine
CID 117112705
2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
CID 117399515
4-chloro-2-(1-isocyanatocyclopentyl)-1-methylsulfonylbenzene
CID 117482713
2-(1-isocyanatocyclopentyl)-4-pyrrolidin-1-ylphenol
CID 117433843
1-(2-chloro-4-isocyanatophenyl)piperidine
CID 169354585
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
1-(4-chloro-2-iodophenyl)azepane
CID 107641046

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine?
The IUPAC name of 1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine (CID 117469848) is 1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine.
What is the SMILES notation for 1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine?
The canonical SMILES for 1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine is O=C=NC1(c2cc(Cl)ccc2N2CCCCC2)CCC1.
What is the InChIKey of 1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine?
The InChIKey is NOMCVTLNJVZPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c17-13-5-6-15(19-9-2-1-3-10-19)14(11-13)16(18-12-20)7-4-8-16/h5-6,11H,1-4,7-10H2.
What are the key properties of 1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine?
1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine has a molecular weight of 290.79 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 1-[4-chloro-2-(1-isocyanatocyclobutyl)phenyl]piperidine is sourced from PubChem (CID 117469848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).