dimethyl 4H-pyridine-1,4-dicarboxylate

C9H11NO4 — CID 67108060

IUPACdimethyl 4H-pyridine-1,4-dicarboxylate
SMILESCOC(=O)C1C=CN(C(=O)OC)C=C1
InChIInChI=1S/C9H11NO4/c1-13-8(11)7-3-5-10(6-4-7)9(12)14-2/h3-7H,1-2H3
InChIKeyKAFCENLQMKZNRT-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.88
Rot. Bonds1

About dimethyl 4H-pyridine-1,4-dicarboxylate

dimethyl 4H-pyridine-1,4-dicarboxylate (PubChem CID 67108060) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is dimethyl 4H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4H-pyridine-1,4-dicarboxylate
PubChem CID67108060
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namedimethyl 4H-pyridine-1,4-dicarboxylate
SMILESCOC(=O)C1C=CN(C(=O)OC)C=C1
InChIInChI=1S/C9H11NO4/c1-13-8(11)7-3-5-10(6-4-7)9(12)14-2/h3-7H,1-2H3
InChIKeyKAFCENLQMKZNRT-UHFFFAOYSA-N
XLogP0.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 4H-pyridine-1,4-dicarboxylate 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 4H-pyridine-1,4-dicarboxylate?
The IUPAC name of dimethyl 4H-pyridine-1,4-dicarboxylate (CID 67108060) is dimethyl 4H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 4H-pyridine-1,4-dicarboxylate?
The canonical SMILES for dimethyl 4H-pyridine-1,4-dicarboxylate is COC(=O)C1C=CN(C(=O)OC)C=C1.
What is the InChIKey of dimethyl 4H-pyridine-1,4-dicarboxylate?
The InChIKey is KAFCENLQMKZNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-8(11)7-3-5-10(6-4-7)9(12)14-2/h3-7H,1-2H3.
What are the key properties of dimethyl 4H-pyridine-1,4-dicarboxylate?
dimethyl 4H-pyridine-1,4-dicarboxylate has a molecular weight of 197.19 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 67108060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).