(Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate

C12H16N2O3 — CID 177410670

IUPAC(Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate
SMILESCCOC(=O)c1cccc[n+]1NC/C=C(/C)[O-]
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)11-6-4-5-9-14(11)13-8-7-10(2)15/h4-7,9H,3,8H2,1-2H3,(H-,13,15,16)/b10-7-
InChIKeyBOVPTVOLMAGUNV-YFHOEESVSA-N
MW236.27 g/mol
LogP-0.04
Rot. Bonds5

About (Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate

(Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate (PubChem CID 177410670) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate.

Molecular Properties

Compound Name(Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate
PubChem CID177410670
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate
SMILESCCOC(=O)c1cccc[n+]1NC/C=C(/C)[O-]
InChIInChI=1S/C12H16N2O3/c1-3-17-12(16)11-6-4-5-9-14(11)13-8-7-10(2)15/h4-7,9H,3,8H2,1-2H3,(H-,13,15,16)/b10-7-
InChIKeyBOVPTVOLMAGUNV-YFHOEESVSA-N
XLogP-0.04
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide
CID 126959360
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
2-O-acetyl 1-O-ethyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 174493547
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
CID 89246806
CID 89246806
[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803201
CID 158970570
CID 158970570
ethyl 2-(ethylsulfamoyl)benzoate
CID 18338374
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate?
The IUPAC name of (Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate (CID 177410670) is (Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate.
What is the SMILES notation for (Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate?
The canonical SMILES for (Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate is CCOC(=O)c1cccc[n+]1NC/C=C(/C)[O-].
What is the InChIKey of (Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate?
The InChIKey is BOVPTVOLMAGUNV-YFHOEESVSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-17-12(16)11-6-4-5-9-14(11)13-8-7-10(2)15/h4-7,9H,3,8H2,1-2H3,(H-,13,15,16)/b10-7-.
What are the key properties of (Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate?
(Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate has a molecular weight of 236.27 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-ethoxycarbonylpyridin-1-ium-1-yl)amino]but-2-en-2-olate is sourced from PubChem (CID 177410670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).