4-isocyanatopiperidine

C6H10N2O — CID 55299173

IUPAC4-isocyanatopiperidine
SMILESO=C=NC1CCNCC1
InChIInChI=1S/C6H10N2O/c9-5-8-6-1-3-7-4-2-6/h6-7H,1-4H2
InChIKeyRRAXCDLUKKSSRC-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.07
Rot. Bonds1

About 4-isocyanatopiperidine

4-isocyanatopiperidine (PubChem CID 55299173) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 4-isocyanatopiperidine.

Molecular Properties

Compound Name4-isocyanatopiperidine
PubChem CID55299173
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name4-isocyanatopiperidine
SMILESO=C=NC1CCNCC1
InChIInChI=1S/C6H10N2O/c9-5-8-6-1-3-7-4-2-6/h6-7H,1-4H2
InChIKeyRRAXCDLUKKSSRC-UHFFFAOYSA-N
XLogP0.07
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.07
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-isocyanatopiperidine?
The IUPAC name of 4-isocyanatopiperidine (CID 55299173) is 4-isocyanatopiperidine.
What is the SMILES notation for 4-isocyanatopiperidine?
The canonical SMILES for 4-isocyanatopiperidine is O=C=NC1CCNCC1.
What is the InChIKey of 4-isocyanatopiperidine?
The InChIKey is RRAXCDLUKKSSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c9-5-8-6-1-3-7-4-2-6/h6-7H,1-4H2.
What are the key properties of 4-isocyanatopiperidine?
4-isocyanatopiperidine has a molecular weight of 126.16 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatopiperidine is sourced from PubChem (CID 55299173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).