ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine

C13H23N3O — CID 145197789

IUPACethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine
SMILESC=C(C)/N=C1\CCN(CCN=O)CC1=C.CC
InChIInChI=1S/C11H17N3O.C2H6/c1-9(2)13-11-4-6-14(7-5-12-15)8-10(11)3;1-2/h1,3-8H2,2H3;1-2H3/b13-11+;
InChIKeyJXEMFNXPVXHQMH-BNSHTTSQSA-N
MW237.35 g/mol
LogP3.02
Rot. Bonds4

About ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine

ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine (PubChem CID 145197789) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine.

Molecular Properties

Compound Nameethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine
PubChem CID145197789
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Nameethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine
SMILESC=C(C)/N=C1\CCN(CCN=O)CC1=C.CC
InChIInChI=1S/C11H17N3O.C2H6/c1-9(2)13-11-4-6-14(7-5-12-15)8-10(11)3;1-2/h1,3-8H2,2H3;1-2H3/b13-11+;
InChIKeyJXEMFNXPVXHQMH-BNSHTTSQSA-N
XLogP3.02
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine?
The IUPAC name of ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine (CID 145197789) is ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine.
What is the SMILES notation for ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine?
The canonical SMILES for ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine is C=C(C)/N=C1\CCN(CCN=O)CC1=C.CC.
What is the InChIKey of ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine?
The InChIKey is JXEMFNXPVXHQMH-BNSHTTSQSA-N. The full InChI is InChI=1S/C11H17N3O.C2H6/c1-9(2)13-11-4-6-14(7-5-12-15)8-10(11)3;1-2/h1,3-8H2,2H3;1-2H3/b13-11+;.
What are the key properties of ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine?
ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine has a molecular weight of 237.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylidene-1-(2-nitrosoethyl)-N-prop-1-en-2-ylpiperidin-4-imine is sourced from PubChem (CID 145197789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).