ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate

C13H17N2O3+ — CID 134086806

IUPACethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[n+]1cccc(/C(C)=N/O)c1
InChIInChI=1S/C13H16N2O3/c1-3-18-13(16)7-5-9-15-8-4-6-12(10-15)11(2)14-17/h4-8,10H,3,9H2,1-2H3/p+1/b7-5+,14-11+
InChIKeyYIKZYBSREGILPZ-IDBXTWDTSA-O
MW249.29 g/mol
LogP1.29
Rot. Bonds5

About ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate

ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate (PubChem CID 134086806) has the molecular formula C13H17N2O3+ and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate
PubChem CID134086806
Molecular FormulaC13H17N2O3+
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Nameethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[n+]1cccc(/C(C)=N/O)c1
InChIInChI=1S/C13H16N2O3/c1-3-18-13(16)7-5-9-15-8-4-6-12(10-15)11(2)14-17/h4-8,10H,3,9H2,1-2H3/p+1/b7-5+,14-11+
InChIKeyYIKZYBSREGILPZ-IDBXTWDTSA-O
XLogP1.29
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate (CID 134086806) is ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate is CCOC(=O)/C=C/C[n+]1cccc(/C(C)=N/O)c1.
What is the InChIKey of ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate?
The InChIKey is YIKZYBSREGILPZ-IDBXTWDTSA-O. The full InChI is InChI=1S/C13H16N2O3/c1-3-18-13(16)7-5-9-15-8-4-6-12(10-15)11(2)14-17/h4-8,10H,3,9H2,1-2H3/p+1/b7-5+,14-11+.
What are the key properties of ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate?
ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate has a molecular weight of 249.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]but-2-enoate is sourced from PubChem (CID 134086806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).