dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate

C12H13NO5 — CID 23271129

IUPACdimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)n1c(C)cccc1=O
InChIInChI=1S/C12H13NO5/c1-8-5-4-6-10(14)13(8)9(12(16)18-3)7-11(15)17-2/h4-7H,1-3H3/b9-7+
InChIKeyGXVDQFFJWMPMEK-VQHVLOKHSA-N
MW251.24 g/mol
LogP0.34
Rot. Bonds3

About dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate

dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate (PubChem CID 23271129) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate
PubChem CID23271129
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namedimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)n1c(C)cccc1=O
InChIInChI=1S/C12H13NO5/c1-8-5-4-6-10(14)13(8)9(12(16)18-3)7-11(15)17-2/h4-7H,1-3H3/b9-7+
InChIKeyGXVDQFFJWMPMEK-VQHVLOKHSA-N
XLogP0.34
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.34
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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Related Compounds

Methyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 12342664
Ethyl 6-hydroxypyridine-2-carboxylate
CID 8027203
Methyl 6-oxo-1-(trifluoromethyl)pyridine-2-carboxylate
CID 118693969
Methyl 6-oxo-1-(2,2,2-trifluoroethyl)pyridine-2-carboxylate
CID 118860310
Methyl 1-fluoro-6-oxopyridine-2-carboxylate
CID 150133625
Methyl 3-fluoro-1-methyl-6-oxopyridine-2-carboxylate
CID 174899259
dimethyl (E)-2-(2-oxo-1-pyridinyl)but-2-enedioate
CID 6173960
methyl (2Z,4E)-2-acetamidohexa-2,4-dienoate
CID 11159694
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]prop-2-enoate
CID 154709471
methyl (Z)-2-(diacetylamino)but-2-enoate
CID 10655600
Methyl 2-(2,5-dioxopyrrol-1-yl)prop-2-enoate
CID 11084495
methyl (2Z)-2-acetamidopenta-2,4-dienoate
CID 12135399

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate (CID 23271129) is dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)n1c(C)cccc1=O.
What is the InChIKey of dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate?
The InChIKey is GXVDQFFJWMPMEK-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8-5-4-6-10(14)13(8)9(12(16)18-3)7-11(15)17-2/h4-7H,1-3H3/b9-7+.
What are the key properties of dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate?
dimethyl (E)-2-(2-methyl-6-oxo-1-pyridinyl)but-2-enedioate has a molecular weight of 251.24 g/mol, XLogP of 0.34, 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-methyl-6-oxo-1-pyridinyl)but-2-enedioate is sourced from PubChem (CID 23271129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).