ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one

C15H22N2O — CID 171083949

IUPACethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one
SMILESC=C/C=C\C(=C/C=C)N1CCC(=O)NC1=C.CC
InChIInChI=1S/C13H16N2O.C2H6/c1-4-6-8-12(7-5-2)15-10-9-13(16)14-11(15)3;1-2/h4-8H,1-3,9-10H2,(H,14,16);1-2H3/b8-6-,12-7+;
InChIKeyOMAOOXRYYIBUPM-NBWAZKHOSA-N
MW246.35 g/mol
LogP3.12
Rot. Bonds4

About ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one

ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one (PubChem CID 171083949) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Nameethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one
PubChem CID171083949
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Nameethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one
SMILESC=C/C=C\C(=C/C=C)N1CCC(=O)NC1=C.CC
InChIInChI=1S/C13H16N2O.C2H6/c1-4-6-8-12(7-5-2)15-10-9-13(16)14-11(15)3;1-2/h4-8H,1-3,9-10H2,(H,14,16);1-2H3/b8-6-,12-7+;
InChIKeyOMAOOXRYYIBUPM-NBWAZKHOSA-N
XLogP3.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3Z)-4-fluoropenta-1,3-dien-3-yl]-1,3-diazinane-2,4-dione
CID 144982590
1,2,3,6-Tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 70042605
1,3,4,6-Tetrahydropyrido[1,2-a]pyrimidin-2-one
CID 141008936
1-[(E)-but-2-en-2-yl]-1,3-diazinane-2,4-dione
CID 156707021
1-[(2E)-penta-2,4-dien-2-yl]-1,3-diazinane-2,4-dione
CID 167250267
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-diazinane-2,4-dione
CID 167250435
ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3-diazinane-2,4-dione
CID 171565090
ethane;1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,3-diazinane-2,4-dione
CID 171565174
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-diazinane-2,4-dione
CID 171565222
ethane;1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,3-diazinane-2,4-dione
CID 171565229
1-[(3E)-hexa-1,3-dien-3-yl]-1,3-diazinane-2,4-dione
CID 172604880
1-[(3E)-hexa-1,3,5-trien-3-yl]-1,3-diazinane-2,4,6-trione
CID 176682095

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one?
The IUPAC name of ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one (CID 171083949) is ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one.
What is the SMILES notation for ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one?
The canonical SMILES for ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one is C=C/C=C\C(=C/C=C)N1CCC(=O)NC1=C.CC.
What is the InChIKey of ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one?
The InChIKey is OMAOOXRYYIBUPM-NBWAZKHOSA-N. The full InChI is InChI=1S/C13H16N2O.C2H6/c1-4-6-8-12(7-5-2)15-10-9-13(16)14-11(15)3;1-2/h4-8H,1-3,9-10H2,(H,14,16);1-2H3/b8-6-,12-7+;.
What are the key properties of ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one?
ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one has a molecular weight of 246.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 171083949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).