2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine

C12H19N3O — CID 145198392

IUPAC2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
SMILESC=C(/C=N/C(=C)C)CN1CCC(N=O)CC1
InChIInChI=1S/C12H19N3O/c1-10(2)13-8-11(3)9-15-6-4-12(14-16)5-7-15/h8,12H,1,3-7,9H2,2H3/b13-8+
InChIKeyQTZOEIODXGMISM-MDWZMJQESA-N
MW221.30 g/mol
LogP2.38
Rot. Bonds5

About 2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine

2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine (PubChem CID 145198392) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine.

Molecular Properties

Compound Name2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
PubChem CID145198392
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
SMILESC=C(/C=N/C(=C)C)CN1CCC(N=O)CC1
InChIInChI=1S/C12H19N3O/c1-10(2)13-8-11(3)9-15-6-4-12(14-16)5-7-15/h8,12H,1,3-7,9H2,2H3/b13-8+
InChIKeyQTZOEIODXGMISM-MDWZMJQESA-N
XLogP2.38
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145197711
ethane;2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198170
ethane;2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198346
2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145197712
2-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198171
2-[[2-methyl-4-(2-nitrosoethyl)piperazin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198347

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The IUPAC name of 2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine (CID 145198392) is 2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine.
What is the SMILES notation for 2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The canonical SMILES for 2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine is C=C(/C=N/C(=C)C)CN1CCC(N=O)CC1.
What is the InChIKey of 2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The InChIKey is QTZOEIODXGMISM-MDWZMJQESA-N. The full InChI is InChI=1S/C12H19N3O/c1-10(2)13-8-11(3)9-15-6-4-12(14-16)5-7-15/h8,12H,1,3-7,9H2,2H3/b13-8+.
What are the key properties of 2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine has a molecular weight of 221.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine is sourced from PubChem (CID 145198392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).