O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine

C9H17N3O2 — CID 90452772

IUPACO-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine
SMILESC=N/C(OC)=C(/C)C(N)/C=C(\C)ON
InChIInChI=1S/C9H17N3O2/c1-6(14-11)5-8(10)7(2)9(12-3)13-4/h5,8H,3,10-11H2,1-2,4H3/b6-5+,9-7+
InChIKeyQVAVPKAYKFHGGM-SBIWHPGTSA-N
MW199.25 g/mol
LogP0.69
Rot. Bonds5

About O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine

O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine (PubChem CID 90452772) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine.

Molecular Properties

Compound NameO-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine
PubChem CID90452772
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC NameO-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine
SMILESC=N/C(OC)=C(/C)C(N)/C=C(\C)ON
InChIInChI=1S/C9H17N3O2/c1-6(14-11)5-8(10)7(2)9(12-3)13-4/h5,8H,3,10-11H2,1-2,4H3/b6-5+,9-7+
InChIKeyQVAVPKAYKFHGGM-SBIWHPGTSA-N
XLogP0.69
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z,4E)-1-N,1-N,2-trimethyl-5-(methylaminooxy)-1-(methylideneamino)hexa-1,4-diene-1,3-diamine
CID 90452911
N-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]methanimine;propane
CID 143608728
N'-(1-methoxy-2-methylprop-1-enyl)-2-methylbut-3-enimidamide
CID 143310849
N-[(2Z,4E)-5-methoxyhexa-2,4-dien-2-yl]methanimine
CID 167253000
4-methoxypent-3-en-2-ol
CID 71375431
O-[(2Z)-4-methylpenta-2,4-dien-2-yl]hydroxylamine
CID 89191729
(1E,4E)-1-N,2-dimethyl-5-(methylaminooxy)hexa-1,4-diene-1,3-diamine
CID 90453890
(Z)-N-[(E)-1-methoxy-3-methyl-2-(methylideneamino)but-1-enyl]ethanimine
CID 171630884
(Z)-3-methoxy-3-(methylideneamino)-2-(methyliminomethyl)prop-2-en-1-ol
CID 138726910
N'-[(Z)-2-chloro-1-methoxyprop-1-enyl]-N-methylidenecarbamimidoyl chloride
CID 163697745
(2R)-2-[[(1Z)-3-amino-2-methyl-1-(methylideneamino)penta-1,4-dienyl]amino]propan-1-ol
CID 90453884
methyl (E)-2-hydroxy-3,5-dimethylhex-3-enoate
CID 11298226

Frequently Asked Questions

What is the IUPAC name of O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine?
The IUPAC name of O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine (CID 90452772) is O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine.
What is the SMILES notation for O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine?
The canonical SMILES for O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine is C=N/C(OC)=C(/C)C(N)/C=C(\C)ON.
What is the InChIKey of O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine?
The InChIKey is QVAVPKAYKFHGGM-SBIWHPGTSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-6(14-11)5-8(10)7(2)9(12-3)13-4/h5,8H,3,10-11H2,1-2,4H3/b6-5+,9-7+.
What are the key properties of O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine?
O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine has a molecular weight of 199.25 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2E,5E)-4-amino-6-methoxy-5-methyl-6-(methylideneamino)hexa-2,5-dien-2-yl]hydroxylamine is sourced from PubChem (CID 90452772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).