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

C11H11NO5 — CID 159477777

IUPAC1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OC)C(=O)N1
InChIInChI=1S/C11H11NO5/c1-7-3-4-8(11(15)12-7)17-10(14)6-5-9(13)16-2/h4-6H,1,3H2,2H3,(H,12,15)/b6-5+
InChIKeyATHUTACFNMHHGO-AATRIKPKSA-N
MW237.21 g/mol
LogP0.18
Rot. Bonds3

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

1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate (PubChem CID 159477777) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
PubChem CID159477777
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate
SMILESC=C1CC=C(OC(=O)/C=C/C(=O)OC)C(=O)N1
InChIInChI=1S/C11H11NO5/c1-7-3-4-8(11(15)12-7)17-10(14)6-5-9(13)16-2/h4-6H,1,3H2,2H3,(H,12,15)/b6-5+
InChIKeyATHUTACFNMHHGO-AATRIKPKSA-N
XLogP0.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-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 1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate (CID 159477777) is 1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate is C=C1CC=C(OC(=O)/C=C/C(=O)OC)C(=O)N1.
What is the InChIKey of 1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
The InChIKey is ATHUTACFNMHHGO-AATRIKPKSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7-3-4-8(11(15)12-7)17-10(14)6-5-9(13)16-2/h4-6H,1,3H2,2H3,(H,12,15)/b6-5+.
What are the key properties of 1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate?
1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate has a molecular weight of 237.21 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) (E)-but-2-enedioate is sourced from PubChem (CID 159477777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).