dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate

C11H11NO5 — CID 6173960

IUPACdimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)n1ccccc1=O
InChIInChI=1S/C11H11NO5/c1-16-10(14)7-8(11(15)17-2)12-6-4-3-5-9(12)13/h3-7H,1-2H3/b8-7+
InChIKeyBLCQFNRPDQERGG-BQYQJAHWSA-N
MW237.21 g/mol
LogP0.04
Rot. Bonds3

About dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate

dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate (PubChem CID 6173960) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate
PubChem CID6173960
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namedimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)n1ccccc1=O
InChIInChI=1S/C11H11NO5/c1-16-10(14)7-8(11(15)17-2)12-6-4-3-5-9(12)13/h3-7H,1-2H3/b8-7+
InChIKeyBLCQFNRPDQERGG-BQYQJAHWSA-N
XLogP0.04
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate (CID 6173960) is dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)n1ccccc1=O.
What is the InChIKey of dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate?
The InChIKey is BLCQFNRPDQERGG-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11NO5/c1-16-10(14)7-8(11(15)17-2)12-6-4-3-5-9(12)13/h3-7H,1-2H3/b8-7+.
What are the key properties of dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate?
dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate has a molecular weight of 237.21 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate is sourced from PubChem (CID 6173960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).