1-(1-isocyanatopropan-2-yl)piperidine

C9H16N2O — CID 63109831

IUPAC1-(1-isocyanatopropan-2-yl)piperidine
SMILESCC(CN=C=O)N1CCCCC1
InChIInChI=1S/C9H16N2O/c1-9(7-10-8-12)11-5-3-2-4-6-11/h9H,2-7H2,1H3
InChIKeyPFYNZOWYASCEPR-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.20
Rot. Bonds3

About 1-(1-isocyanatopropan-2-yl)piperidine

1-(1-isocyanatopropan-2-yl)piperidine (PubChem CID 63109831) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(1-isocyanatopropan-2-yl)piperidine.

Molecular Properties

Compound Name1-(1-isocyanatopropan-2-yl)piperidine
PubChem CID63109831
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(1-isocyanatopropan-2-yl)piperidine
SMILESCC(CN=C=O)N1CCCCC1
InChIInChI=1S/C9H16N2O/c1-9(7-10-8-12)11-5-3-2-4-6-11/h9H,2-7H2,1H3
InChIKeyPFYNZOWYASCEPR-UHFFFAOYSA-N
XLogP1.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatopropan-2-yl)piperidine?
The IUPAC name of 1-(1-isocyanatopropan-2-yl)piperidine (CID 63109831) is 1-(1-isocyanatopropan-2-yl)piperidine.
What is the SMILES notation for 1-(1-isocyanatopropan-2-yl)piperidine?
The canonical SMILES for 1-(1-isocyanatopropan-2-yl)piperidine is CC(CN=C=O)N1CCCCC1.
What is the InChIKey of 1-(1-isocyanatopropan-2-yl)piperidine?
The InChIKey is PFYNZOWYASCEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(7-10-8-12)11-5-3-2-4-6-11/h9H,2-7H2,1H3.
What are the key properties of 1-(1-isocyanatopropan-2-yl)piperidine?
1-(1-isocyanatopropan-2-yl)piperidine has a molecular weight of 168.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatopropan-2-yl)piperidine is sourced from PubChem (CID 63109831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).