4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one

C12H18N2O2 — CID 90251114

IUPAC4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one
SMILESC=C/C(=C\C(=C)C(C)N)N1CCOCC1=O
InChIInChI=1S/C12H18N2O2/c1-4-11(7-9(2)10(3)13)14-5-6-16-8-12(14)15/h4,7,10H,1-2,5-6,8,13H2,3H3/b11-7+
InChIKeyXGBVVBDTTILZCX-YRNVUSSQSA-N
MW222.29 g/mol
LogP0.82
Rot. Bonds4

About 4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one

4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one (PubChem CID 90251114) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one.

Molecular Properties

Compound Name4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one
PubChem CID90251114
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one
SMILESC=C/C(=C\C(=C)C(C)N)N1CCOCC1=O
InChIInChI=1S/C12H18N2O2/c1-4-11(7-9(2)10(3)13)14-5-6-16-8-12(14)15/h4,7,10H,1-2,5-6,8,13H2,3H3/b11-7+
InChIKeyXGBVVBDTTILZCX-YRNVUSSQSA-N
XLogP0.82
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one?
The IUPAC name of 4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one (CID 90251114) is 4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one.
What is the SMILES notation for 4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one?
The canonical SMILES for 4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one is C=C/C(=C\C(=C)C(C)N)N1CCOCC1=O.
What is the InChIKey of 4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one?
The InChIKey is XGBVVBDTTILZCX-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-11(7-9(2)10(3)13)14-5-6-16-8-12(14)15/h4,7,10H,1-2,5-6,8,13H2,3H3/b11-7+.
What are the key properties of 4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one?
4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one has a molecular weight of 222.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-6-amino-5-methylidenehepta-1,3-dien-3-yl]morpholin-3-one is sourced from PubChem (CID 90251114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).