(E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid

C13H13N2O4+ — CID 7832433

IUPAC(E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid
SMILESCCOC(=O)/C(C#N)=C/[C@@H](C(=O)O)[n+]1ccccc1
InChIInChI=1S/C13H12N2O4/c1-2-19-13(18)10(9-14)8-11(12(16)17)15-6-4-3-5-7-15/h3-8,11H,2H2,1H3/p+1/b10-8+/t11-/m0/s1
InChIKeyDZEPRGCNNWFXJD-UQSGXBNBSA-O
MW261.26 g/mol
LogP0.61
Rot. Bonds5

About (E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid

(E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid (PubChem CID 7832433) has the molecular formula C13H13N2O4+ and a molecular weight of 261.26 g/mol. Its IUPAC name is (E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid
PubChem CID7832433
Molecular FormulaC13H13N2O4+
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name(E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid
SMILESCCOC(=O)/C(C#N)=C/[C@@H](C(=O)O)[n+]1ccccc1
InChIInChI=1S/C13H12N2O4/c1-2-19-13(18)10(9-14)8-11(12(16)17)15-6-4-3-5-7-15/h3-8,11H,2H2,1H3/p+1/b10-8+/t11-/m0/s1
InChIKeyDZEPRGCNNWFXJD-UQSGXBNBSA-O
XLogP0.61
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
ethyl 2-cyano-4-cyclohexylpent-2-enoate
CID 123918932
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (2E)-2-cyano-4-methoxysulfonylpenta-2,4-dienoate
CID 89441085
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
CID 71429427
ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
CID 88722486
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335

Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid?
The IUPAC name of (E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid (CID 7832433) is (E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid.
What is the SMILES notation for (E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid?
The canonical SMILES for (E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid is CCOC(=O)/C(C#N)=C/[C@@H](C(=O)O)[n+]1ccccc1.
What is the InChIKey of (E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid?
The InChIKey is DZEPRGCNNWFXJD-UQSGXBNBSA-O. The full InChI is InChI=1S/C13H12N2O4/c1-2-19-13(18)10(9-14)8-11(12(16)17)15-6-4-3-5-7-15/h3-8,11H,2H2,1H3/p+1/b10-8+/t11-/m0/s1.
What are the key properties of (E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid?
(E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid has a molecular weight of 261.26 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-cyano-5-ethoxy-5-oxo-2-pyridin-1-ium-1-ylpent-3-enoic acid is sourced from PubChem (CID 7832433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).