methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate

C12H15N2O3+ — CID 57199456

IUPACmethyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate
SMILESCONC(=C=CC(=O)OC)c1ccc[n+](C)c1
InChIInChI=1S/C12H15N2O3/c1-14-8-4-5-10(9-14)11(13-17-3)6-7-12(15)16-2/h4-5,7-9,13H,1-3H3/q+1
InChIKeyGPOWTJQJTBLAMO-UHFFFAOYSA-N
MW235.26 g/mol
LogP0.33
Rot. Bonds4

About methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate

methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate (PubChem CID 57199456) has the molecular formula C12H15N2O3+ and a molecular weight of 235.26 g/mol. Its IUPAC name is methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate
PubChem CID57199456
Molecular FormulaC12H15N2O3+
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Namemethyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate
SMILESCONC(=C=CC(=O)OC)c1ccc[n+](C)c1
InChIInChI=1S/C12H15N2O3/c1-14-8-4-5-10(9-14)11(13-17-3)6-7-12(15)16-2/h4-5,7-9,13H,1-3H3/q+1
InChIKeyGPOWTJQJTBLAMO-UHFFFAOYSA-N
XLogP0.33
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate
CID 14653361
1-methyl-N-oxidopyridin-1-ium-3-carboxamide
CID 51373503
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
CID 138705846
1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate
CID 44890118
propan-2-yl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 24844699
3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide
CID 45048309
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl 2-methylpropanoate iodide
CID 138705814
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862

Frequently Asked Questions

What is the IUPAC name of methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate?
The IUPAC name of methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate (CID 57199456) is methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate.
What is the SMILES notation for methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate?
The canonical SMILES for methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate is CONC(=C=CC(=O)OC)c1ccc[n+](C)c1.
What is the InChIKey of methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate?
The InChIKey is GPOWTJQJTBLAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O3/c1-14-8-4-5-10(9-14)11(13-17-3)6-7-12(15)16-2/h4-5,7-9,13H,1-3H3/q+1.
What are the key properties of methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate?
methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate has a molecular weight of 235.26 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methoxyamino)-4-(1-methylpyridin-1-ium-3-yl)buta-2,3-dienoate is sourced from PubChem (CID 57199456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).