1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione

C14H12N2O4 — CID 44579453

IUPAC1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2ccc(OC)cn2)nc1
InChIInChI=1S/C14H12N2O4/c1-19-9-3-5-11(15-7-9)13(17)14(18)12-6-4-10(20-2)8-16-12/h3-8H,1-2H3
InChIKeyPYMLLCDSOJRUHN-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.56
Rot. Bonds5

About 1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione

1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione (PubChem CID 44579453) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione
PubChem CID44579453
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione
SMILESCOc1ccc(C(=O)C(=O)c2ccc(OC)cn2)nc1
InChIInChI=1S/C14H12N2O4/c1-19-9-3-5-11(15-7-9)13(17)14(18)12-6-4-10(20-2)8-16-12/h3-8H,1-2H3
InChIKeyPYMLLCDSOJRUHN-UHFFFAOYSA-N
XLogP1.56
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione (CID 44579453) is 1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione is COc1ccc(C(=O)C(=O)c2ccc(OC)cn2)nc1.
What is the InChIKey of 1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione?
The InChIKey is PYMLLCDSOJRUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-19-9-3-5-11(15-7-9)13(17)14(18)12-6-4-10(20-2)8-16-12/h3-8H,1-2H3.
What are the key properties of 1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione?
1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione has a molecular weight of 272.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5-methoxy-2-pyridinyl)ethane-1,2-dione is sourced from PubChem (CID 44579453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).