methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate

C14H13NO4 — CID 87515064

IUPACmethyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate
SMILES[2H]c1c([2H])c(-c2[nH]c(=O)ccc2C(=O)OC)c([2H])c([2H])c1OC([2H])([2H])[2H]
InChIInChI=1S/C14H13NO4/c1-18-10-5-3-9(4-6-10)13-11(14(17)19-2)7-8-12(16)15-13/h3-8H,1-2H3,(H,15,16)/i1D3,3D,4D,5D,6D
InChIKeyZANXODHPEPMEHN-HRDWIZOWSA-N
MW266.30 g/mol
LogP1.84
Rot. Bonds4

About methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate

methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate (PubChem CID 87515064) has the molecular formula C14H13NO4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate
PubChem CID87515064
Molecular FormulaC14H13NO4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate
SMILES[2H]c1c([2H])c(-c2[nH]c(=O)ccc2C(=O)OC)c([2H])c([2H])c1OC([2H])([2H])[2H]
InChIInChI=1S/C14H13NO4/c1-18-10-5-3-9(4-6-10)13-11(14(17)19-2)7-8-12(16)15-13/h3-8H,1-2H3,(H,15,16)/i1D3,3D,4D,5D,6D
InChIKeyZANXODHPEPMEHN-HRDWIZOWSA-N
XLogP1.84
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(4-fluorophenyl)-6-oxo-1H-pyridine-3-carboxylate
CID 18324387
methyl 7-methoxy-2-oxo-1H-quinoline-5-carboxylate
CID 59398050
methyl 2-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-1H-pyridine-3-carboxylate
CID 91360699
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66489830
methyl 6-oxo-5H-1,5-naphthyridine-4-carboxylate
CID 146599592
N,2,2,2-tetradeuterio-N-(2,3,5,6-tetradeuterio-4-methoxyphenyl)acetamide
CID 165036392
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate
CID 150746407
dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate
CID 10882134
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate (CID 87515064) is methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate is [2H]c1c([2H])c(-c2[nH]c(=O)ccc2C(=O)OC)c([2H])c([2H])c1OC([2H])([2H])[2H].
What is the InChIKey of methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate?
The InChIKey is ZANXODHPEPMEHN-HRDWIZOWSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-10-5-3-9(4-6-10)13-11(14(17)19-2)7-8-12(16)15-13/h3-8H,1-2H3,(H,15,16)/i1D3,3D,4D,5D,6D.
What are the key properties of methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate?
methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-2-[2,3,5,6-tetradeuterio-4-(trideuteriomethoxy)phenyl]-1H-pyridine-3-carboxylate is sourced from PubChem (CID 87515064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).