dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate

C14H14N2O4 — CID 66809803

IUPACdimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CN=C(c2ccccn2)C1
InChIInChI=1S/C14H14N2O4/c1-19-12(17)14(13(18)20-2)6-8-16-11(9-14)10-5-3-4-7-15-10/h3-8H,9H2,1-2H3
InChIKeyHCDXMJDDZLSJKE-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.12
Rot. Bonds3

About dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate

dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate (PubChem CID 66809803) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate
PubChem CID66809803
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namedimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CN=C(c2ccccn2)C1
InChIInChI=1S/C14H14N2O4/c1-19-12(17)14(13(18)20-2)6-8-16-11(9-14)10-5-3-4-7-15-10/h3-8H,9H2,1-2H3
InChIKeyHCDXMJDDZLSJKE-UHFFFAOYSA-N
XLogP1.12
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate?
The IUPAC name of dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate (CID 66809803) is dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate?
The canonical SMILES for dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)C=CN=C(c2ccccn2)C1.
What is the InChIKey of dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate?
The InChIKey is HCDXMJDDZLSJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-19-12(17)14(13(18)20-2)6-8-16-11(9-14)10-5-3-4-7-15-10/h3-8H,9H2,1-2H3.
What are the key properties of dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate?
dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-pyridin-2-yl-3H-pyridine-4,4-dicarboxylate is sourced from PubChem (CID 66809803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).