4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate

C15H13NO8 — CID 158384412

IUPAC4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OCc2oc(=O)oc2C)C(=O)N1
InChIInChI=1S/C15H13NO8/c1-8-3-4-10(14(19)16-8)23-13(18)6-5-12(17)21-7-11-9(2)22-15(20)24-11/h4-6H,1,3,7H2,2H3,(H,16,19)/b6-5+
InChIKeyOSCYLKIUMORXAB-AATRIKPKSA-N
MW335.27 g/mol
LogP0.60
Rot. Bonds5

About 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate

4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate (PubChem CID 158384412) has the molecular formula C15H13NO8 and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
PubChem CID158384412
Molecular FormulaC15H13NO8
Molecular Weight335.27 g/mol
Exact Mass335.06
IUPAC Name4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OCc2oc(=O)oc2C)C(=O)N1
InChIInChI=1S/C15H13NO8/c1-8-3-4-10(14(19)16-8)23-13(18)6-5-12(17)21-7-11-9(2)22-15(20)24-11/h4-6H,1,3,7H2,2H3,(H,16,19)/b6-5+
InChIKeyOSCYLKIUMORXAB-AATRIKPKSA-N
XLogP0.60
TPSA125.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate (CID 158384412) is 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate is C=C1CC=C(OC(=O)/C=C/C(=O)OCc2oc(=O)oc2C)C(=O)N1.
What is the InChIKey of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
The InChIKey is OSCYLKIUMORXAB-AATRIKPKSA-N. The full InChI is InChI=1S/C15H13NO8/c1-8-3-4-10(14(19)16-8)23-13(18)6-5-12(17)21-7-11-9(2)22-15(20)24-11/h4-6H,1,3,7H2,2H3,(H,16,19)/b6-5+.
What are the key properties of 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate?
4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate has a molecular weight of 335.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 158384412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).