ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate

C10H13N2O3+ — CID 135467733

IUPACethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc[n+](C)c(/C=N/O)c1
InChIInChI=1S/C10H12N2O3/c1-3-15-10(13)8-4-5-12(2)9(6-8)7-11-14/h4-7H,3H2,1-2H3/p+1
InChIKeyOOFSDRFCYJVLQQ-UHFFFAOYSA-O
MW209.22 g/mol
LogP0.50
Rot. Bonds3

About ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate

ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate (PubChem CID 135467733) has the molecular formula C10H13N2O3+ and a molecular weight of 209.22 g/mol. Its IUPAC name is ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate
PubChem CID135467733
Molecular FormulaC10H13N2O3+
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Nameethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate
SMILESCCOC(=O)c1cc[n+](C)c(/C=N/O)c1
InChIInChI=1S/C10H12N2O3/c1-3-15-10(13)8-4-5-12(2)9(6-8)7-11-14/h4-7H,3H2,1-2H3/p+1
InChIKeyOOFSDRFCYJVLQQ-UHFFFAOYSA-O
XLogP0.50
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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

N-hexyl-2-(hydroxyiminomethyl)-1-methylpyridin-1-ium-4-carboxamide
CID 3793179
2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium
CID 135683646
2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride
CID 135698940
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 2-chloro-1-oxidopyridin-1-ium-4-carboxylate
CID 134122594
butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451305
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
ethyl 4-amino-3-hydroxybenzoate
CID 12784565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate?
The IUPAC name of ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate (CID 135467733) is ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate is CCOC(=O)c1cc[n+](C)c(/C=N/O)c1.
What is the InChIKey of ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate?
The InChIKey is OOFSDRFCYJVLQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O3/c1-3-15-10(13)8-4-5-12(2)9(6-8)7-11-14/h4-7H,3H2,1-2H3/p+1.
What are the key properties of ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate?
ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate has a molecular weight of 209.22 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate is sourced from PubChem (CID 135467733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).