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

C13H21N3O — CID 145197712

IUPAC2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
SMILESC=C(/C=N/C(=C)C)CN1CCC(CN=O)CC1
InChIInChI=1S/C13H21N3O/c1-11(2)14-8-12(3)10-16-6-4-13(5-7-16)9-15-17/h8,13H,1,3-7,9-10H2,2H3/b14-8+
InChIKeyLQPPEWMWOQXXQZ-RIYZIHGNSA-N
MW235.33 g/mol
LogP2.63
Rot. Bonds6

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

2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine (PubChem CID 145197712) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine.

Molecular Properties

Compound Name2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
PubChem CID145197712
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
SMILESC=C(/C=N/C(=C)C)CN1CCC(CN=O)CC1
InChIInChI=1S/C13H21N3O/c1-11(2)14-8-12(3)10-16-6-4-13(5-7-16)9-15-17/h8,13H,1,3-7,9-10H2,2H3/b14-8+
InChIKeyLQPPEWMWOQXXQZ-RIYZIHGNSA-N
XLogP2.63
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.63
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
2-[(4-nitrosopiperidin-1-yl)methyl]-N-prop-1-en-2-ylprop-2-en-1-imine
CID 145198392

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The IUPAC name of 2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine (CID 145197712) is 2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine.
What is the SMILES notation for 2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The canonical SMILES for 2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine is C=C(/C=N/C(=C)C)CN1CCC(CN=O)CC1.
What is the InChIKey of 2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
The InChIKey is LQPPEWMWOQXXQZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(2)14-8-12(3)10-16-6-4-13(5-7-16)9-15-17/h8,13H,1,3-7,9-10H2,2H3/b14-8+.
What are the key properties of 2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine?
2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine has a molecular weight of 235.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(nitrosomethyl)piperidin-1-yl]methyl]-N-prop-1-en-2-ylprop-2-en-1-imine is sourced from PubChem (CID 145197712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).