dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate

C10H10N2O5 — CID 53355358

IUPACdimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)n1ncccc1=O
InChIInChI=1S/C10H10N2O5/c1-16-9(14)6-7(10(15)17-2)12-8(13)4-3-5-11-12/h3-6H,1-2H3/b7-6-
InChIKeySOUBDLVCOXWTBV-SREVYHEPSA-N
MW238.20 g/mol
LogP-0.57
Rot. Bonds3

About dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate

dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate (PubChem CID 53355358) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate
PubChem CID53355358
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Namedimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)n1ncccc1=O
InChIInChI=1S/C10H10N2O5/c1-16-9(14)6-7(10(15)17-2)12-8(13)4-3-5-11-12/h3-6H,1-2H3/b7-6-
InChIKeySOUBDLVCOXWTBV-SREVYHEPSA-N
XLogP-0.57
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate (CID 53355358) is dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate is COC(=O)/C=C(/C(=O)OC)n1ncccc1=O.
What is the InChIKey of dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate?
The InChIKey is SOUBDLVCOXWTBV-SREVYHEPSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-16-9(14)6-7(10(15)17-2)12-8(13)4-3-5-11-12/h3-6H,1-2H3/b7-6-.
What are the key properties of dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate?
dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate has a molecular weight of 238.20 g/mol, XLogP of -0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(6-oxopyridazin-1-yl)but-2-enedioate is sourced from PubChem (CID 53355358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).