4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine

C11H18N2O — CID 117267141

IUPAC4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine
SMILESC=C(N=C=O)C1CCN(C(C)C)CC1
InChIInChI=1S/C11H18N2O/c1-9(2)13-6-4-11(5-7-13)10(3)12-8-14/h9,11H,3-7H2,1-2H3
InChIKeyUAUOYGHWAVZWBX-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.96
Rot. Bonds3

About 4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine

4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine (PubChem CID 117267141) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine
PubChem CID117267141
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine
SMILESC=C(N=C=O)C1CCN(C(C)C)CC1
InChIInChI=1S/C11H18N2O/c1-9(2)13-6-4-11(5-7-13)10(3)12-8-14/h9,11H,3-7H2,1-2H3
InChIKeyUAUOYGHWAVZWBX-UHFFFAOYSA-N
XLogP1.96
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.96
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

ethane;1-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 177135939
4-(1-isocyanatoethenyl)oxane
CID 117267135
3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine
CID 117268316
4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine
CID 117264895
2-(2-isocyanatoprop-2-enyl)-1-propan-2-ylpyrrolidine
CID 117267183
1-propan-2-yl-4-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 59059970
2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal
CID 117266767
N-tert-butyl-1-propan-2-ylpiperidine-4-carboxamide
CID 155453359
methane;1-propan-2-ylpiperidin-4-ol
CID 158347030
cyclopropyl-(1-propan-2-ylpyrrolidin-3-yl)methanone
CID 58803042
4-[(Z)-3-isocyanatoprop-1-enyl]-1-propan-2-ylpiperidine
CID 117267346
4-methoxy-1-(1-propan-2-ylpiperidin-4-yl)pentan-1-one
CID 160772914

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine?
The IUPAC name of 4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine (CID 117267141) is 4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine?
The canonical SMILES for 4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine is C=C(N=C=O)C1CCN(C(C)C)CC1.
What is the InChIKey of 4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine?
The InChIKey is UAUOYGHWAVZWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-9(2)13-6-4-11(5-7-13)10(3)12-8-14/h9,11H,3-7H2,1-2H3.
What are the key properties of 4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine?
4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine has a molecular weight of 194.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatoethenyl)-1-propan-2-ylpiperidine is sourced from PubChem (CID 117267141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).