[1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol

C23H42N6O9 — CID 160679080

IUPAC[1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol
SMILESC=C(OC)N(C)CO.CC(=NCO)C1=NOCCO1.CCC(=O)/C(C)=C/CO.Cn1nc(CO)n(C)c1=O
InChIInChI=1S/C7H12O2.C6H10N2O3.C5H9N3O2.C5H11NO2/c1-3-7(9)6(2)4-5-8;1-5(7-4-9)6-8-11-3-2-10-6;1-7-4(3-9)6-8(2)5(7)10;1-5(8-3)6(2)4-7/h4,8H,3,5H2,1-2H3;9H,2-4H2,1H3;9H,3H2,1-2H3;7H,1,4H2,2-3H3/b6-4+;;;
InChIKeyRNXDAVHUHUFHDI-VFKQLSEOSA-N
MW546.62 g/mol
LogP-0.74
Rot. Bonds9

About [1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol

[1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol (PubChem CID 160679080) has the molecular formula C23H42N6O9 and a molecular weight of 546.62 g/mol. Its IUPAC name is [1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol.

Molecular Properties

Compound Name[1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol
PubChem CID160679080
Molecular FormulaC23H42N6O9
Molecular Weight546.62 g/mol
Exact Mass546.30
IUPAC Name[1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol
SMILESC=C(OC)N(C)CO.CC(=NCO)C1=NOCCO1.CCC(=O)/C(C)=C/CO.Cn1nc(CO)n(C)c1=O
InChIInChI=1S/C7H12O2.C6H10N2O3.C5H9N3O2.C5H11NO2/c1-3-7(9)6(2)4-5-8;1-5(7-4-9)6-8-11-3-2-10-6;1-7-4(3-9)6-8(2)5(7)10;1-5(8-3)6(2)4-7/h4,8H,3,5H2,1-2H3;9H,2-4H2,1H3;9H,3H2,1-2H3;7H,1,4H2,2-3H3/b6-4+;;;
InChIKeyRNXDAVHUHUFHDI-VFKQLSEOSA-N
XLogP-0.74
TPSA193.46 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol?
The IUPAC name of [1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol (CID 160679080) is [1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol.
What is the SMILES notation for [1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol?
The canonical SMILES for [1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol is C=C(OC)N(C)CO.CC(=NCO)C1=NOCCO1.CCC(=O)/C(C)=C/CO.Cn1nc(CO)n(C)c1=O.
What is the InChIKey of [1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol?
The InChIKey is RNXDAVHUHUFHDI-VFKQLSEOSA-N. The full InChI is InChI=1S/C7H12O2.C6H10N2O3.C5H9N3O2.C5H11NO2/c1-3-7(9)6(2)4-5-8;1-5(7-4-9)6-8-11-3-2-10-6;1-7-4(3-9)6-8(2)5(7)10;1-5(8-3)6(2)4-7/h4,8H,3,5H2,1-2H3;9H,2-4H2,1H3;9H,3H2,1-2H3;7H,1,4H2,2-3H3/b6-4+;;;.
What are the key properties of [1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol?
[1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol has a molecular weight of 546.62 g/mol, XLogP of -0.74, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,6-dihydro-1,4,2-dioxazin-3-yl)ethylideneamino]methanol;5-(hydroxymethyl)-2,4-dimethyl-1,2,4-triazol-3-one;(E)-6-hydroxy-4-methylhex-4-en-3-one;[1-methoxyethenyl(methyl)amino]methanol is sourced from PubChem (CID 160679080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).