4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine

C12H18N2O — CID 117264895

IUPAC4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(CC#CN=C=O)CC1
InChIInChI=1S/C12H18N2O/c1-11(2)14-8-5-12(6-9-14)4-3-7-13-10-15/h11-12H,4-6,8-9H2,1-2H3
InChIKeyIMOMWNCMGOILJH-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.79
Rot. Bonds2

About 4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine

4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine (PubChem CID 117264895) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine
PubChem CID117264895
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(CC#CN=C=O)CC1
InChIInChI=1S/C12H18N2O/c1-11(2)14-8-5-12(6-9-14)4-3-7-13-10-15/h11-12H,4-6,8-9H2,1-2H3
InChIKeyIMOMWNCMGOILJH-UHFFFAOYSA-N
XLogP1.79
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.79
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine?
The IUPAC name of 4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine (CID 117264895) is 4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine?
The canonical SMILES for 4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine is CC(C)N1CCC(CC#CN=C=O)CC1.
What is the InChIKey of 4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine?
The InChIKey is IMOMWNCMGOILJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-11(2)14-8-5-12(6-9-14)4-3-7-13-10-15/h11-12H,4-6,8-9H2,1-2H3.
What are the key properties of 4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine?
4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine has a molecular weight of 206.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine is sourced from PubChem (CID 117264895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).