[2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium

C6H12N3O2+ — CID 163801033

IUPAC[2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C[NH2+]C)C(=O)NOC
InChIInChI=1S/C6H11N3O2/c1-8-4-5(3-7)6(10)9-11-2/h3-4,7-8H,1-2H3,(H,9,10)/p+1/b5-4?,7-3+
InChIKeyNEYXWMJJRUFEJZ-WEJKQIJESA-O
MW158.18 g/mol
LogP-1.61
Rot. Bonds4

About [2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium

[2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium (PubChem CID 163801033) has the molecular formula C6H12N3O2+ and a molecular weight of 158.18 g/mol. Its IUPAC name is [2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium
PubChem CID163801033
Molecular FormulaC6H12N3O2+
Molecular Weight158.18 g/mol
Exact Mass158.09
IUPAC Name[2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C[NH2+]C)C(=O)NOC
InChIInChI=1S/C6H11N3O2/c1-8-4-5(3-7)6(10)9-11-2/h3-4,7-8H,1-2H3,(H,9,10)/p+1/b5-4?,7-3+
InChIKeyNEYXWMJJRUFEJZ-WEJKQIJESA-O
XLogP-1.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-imino-N-methoxypropanamide
CID 90877938
[(Z)-3-imino-2-methylprop-1-enyl]-methylazanium
CID 145336360
(E)-3-amino-N-tert-butyl-2-methanimidoylprop-2-enamide
CID 143805663
(Z)-N-methoxy-2-methylidenepent-3-enamide
CID 167258609
(2Z,4Z)-2-(1-methoxyethenyl)hexa-2,4-dien-1-imine
CID 134286835
fermium;methyl 6-imino-5-oxo-2-(oxomethylamino)hexanoate
CID 166105970
4-methanimidoylhex-4-en-3-one
CID 155692065
(Z)-4-imino-2,3-dimethylbut-2-enamide
CID 142465244
methyl 2-aminoacetate;propane-1,2-diimine
CID 145275469
methyl (E)-3-amino-5,5,5-trifluoro-2-methanimidoylpent-2-enoate
CID 169172568
ethyl 4-imino-3-oxobutanoate
CID 91505562
methyl (2S)-2-methanimidoylbutanoate
CID 174333241

Frequently Asked Questions

What is the IUPAC name of [2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium?
The IUPAC name of [2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium (CID 163801033) is [2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium.
What is the SMILES notation for [2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium?
The canonical SMILES for [2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium is [H]/N=C/C(=C[NH2+]C)C(=O)NOC.
What is the InChIKey of [2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium?
The InChIKey is NEYXWMJJRUFEJZ-WEJKQIJESA-O. The full InChI is InChI=1S/C6H11N3O2/c1-8-4-5(3-7)6(10)9-11-2/h3-4,7-8H,1-2H3,(H,9,10)/p+1/b5-4?,7-3+.
What are the key properties of [2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium?
[2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium has a molecular weight of 158.18 g/mol, XLogP of -1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methanimidoyl-3-(methoxyamino)-3-oxoprop-1-enyl]-methylazanium is sourced from PubChem (CID 163801033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).