1-(2-chloro-4-isocyanatophenyl)piperidine

C12H13ClN2O — CID 169354585

IUPAC1-(2-chloro-4-isocyanatophenyl)piperidine
SMILESO=C=Nc1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O/c13-11-8-10(14-9-16)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2
InChIKeyJONHXKVDWKKYSC-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.30
Rot. Bonds2

About 1-(2-chloro-4-isocyanatophenyl)piperidine

1-(2-chloro-4-isocyanatophenyl)piperidine (PubChem CID 169354585) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-(2-chloro-4-isocyanatophenyl)piperidine.

Molecular Properties

Compound Name1-(2-chloro-4-isocyanatophenyl)piperidine
PubChem CID169354585
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name1-(2-chloro-4-isocyanatophenyl)piperidine
SMILESO=C=Nc1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O/c13-11-8-10(14-9-16)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2
InChIKeyJONHXKVDWKKYSC-UHFFFAOYSA-N
XLogP3.30
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-isocyanatophenyl)piperidine?
The IUPAC name of 1-(2-chloro-4-isocyanatophenyl)piperidine (CID 169354585) is 1-(2-chloro-4-isocyanatophenyl)piperidine.
What is the SMILES notation for 1-(2-chloro-4-isocyanatophenyl)piperidine?
The canonical SMILES for 1-(2-chloro-4-isocyanatophenyl)piperidine is O=C=Nc1ccc(N2CCCCC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-isocyanatophenyl)piperidine?
The InChIKey is JONHXKVDWKKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-11-8-10(14-9-16)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-(2-chloro-4-isocyanatophenyl)piperidine?
1-(2-chloro-4-isocyanatophenyl)piperidine has a molecular weight of 236.70 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-isocyanatophenyl)piperidine is sourced from PubChem (CID 169354585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).