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

C13H16N2O — CID 171083950

IUPAC2-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
InChIInChI=1S/C13H16N2O/c1-4-6-8-12(7-5-2)15-10-9-13(16)14-11(15)3/h4-8H,1-3,9-10H2,(H,14,16)/b8-6-,12-7+
InChIKeyJERXSSFXTQYVIO-LQNKLOEDSA-N
MW216.28 g/mol
LogP2.09
Rot. Bonds4

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

2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one (PubChem CID 171083950) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one
PubChem CID171083950
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-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
InChIInChI=1S/C13H16N2O/c1-4-6-8-12(7-5-2)15-10-9-13(16)14-11(15)3/h4-8H,1-3,9-10H2,(H,14,16)/b8-6-,12-7+
InChIKeyJERXSSFXTQYVIO-LQNKLOEDSA-N
XLogP2.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.09
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

2,3-Dihydro-1H-pyrido[1,2-a]pyrimidin-4(9aH)-one
CID 54218141
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
2,3,4,6-tetrahydro-1H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 154521247
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;2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one
CID 171083949
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-1,3,5-trien-3-yl]-1,3-diazinane-2,4,6-trione
CID 176682095

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one (CID 171083950) is 2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one?
The canonical SMILES for 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.
What is the InChIKey of 2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one?
The InChIKey is JERXSSFXTQYVIO-LQNKLOEDSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-6-8-12(7-5-2)15-10-9-13(16)14-11(15)3/h4-8H,1-3,9-10H2,(H,14,16)/b8-6-,12-7+.
What are the key properties of 2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one?
2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one has a molecular weight of 216.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 171083950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).