dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate

C15H14NO7+ — CID 101484545

IUPACdimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate
SMILESCOC(=O)/C(C1=C(O)COC1=O)=C(/C(=O)OC)[n+]1ccccc1
InChIInChI=1S/C15H13NO7/c1-21-13(18)11(10-9(17)8-23-14(10)19)12(15(20)22-2)16-6-4-3-5-7-16/h3-7H,8H2,1-2H3/p+1
InChIKeyLCANANBVVDJNMI-UHFFFAOYSA-O
MW320.28 g/mol
LogP-0.10
Rot. Bonds4

About dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate

dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate (PubChem CID 101484545) has the molecular formula C15H14NO7+ and a molecular weight of 320.28 g/mol. Its IUPAC name is dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate
PubChem CID101484545
Molecular FormulaC15H14NO7+
Molecular Weight320.28 g/mol
Exact Mass320.08
IUPAC Namedimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate
SMILESCOC(=O)/C(C1=C(O)COC1=O)=C(/C(=O)OC)[n+]1ccccc1
InChIInChI=1S/C15H13NO7/c1-21-13(18)11(10-9(17)8-23-14(10)19)12(15(20)22-2)16-6-4-3-5-7-16/h3-7H,8H2,1-2H3/p+1
InChIKeyLCANANBVVDJNMI-UHFFFAOYSA-O
XLogP-0.10
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate (CID 101484545) is dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate is COC(=O)/C(C1=C(O)COC1=O)=C(/C(=O)OC)[n+]1ccccc1.
What is the InChIKey of dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate?
The InChIKey is LCANANBVVDJNMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13NO7/c1-21-13(18)11(10-9(17)8-23-14(10)19)12(15(20)22-2)16-6-4-3-5-7-16/h3-7H,8H2,1-2H3/p+1.
What are the key properties of dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate?
dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate has a molecular weight of 320.28 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(3-hydroxy-5-oxo-2H-furan-4-yl)-3-pyridin-1-ium-1-ylbut-2-enedioate is sourced from PubChem (CID 101484545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).