methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate

C9H8N2O4 — CID 14741748

IUPACmethyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c(OC)c1C#N
InChIInChI=1S/C9H8N2O4/c1-14-8-6(4-10)5(9(13)15-2)3-7(12)11-8/h3H,1-2H3,(H,11,12)
InChIKeyLXDOEMRSJGLHID-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.04
Rot. Bonds2

About methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate

methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate (PubChem CID 14741748) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate
PubChem CID14741748
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Namemethyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c(OC)c1C#N
InChIInChI=1S/C9H8N2O4/c1-14-8-6(4-10)5(9(13)15-2)3-7(12)11-8/h3H,1-2H3,(H,11,12)
InChIKeyLXDOEMRSJGLHID-UHFFFAOYSA-N
XLogP0.04
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-5-formyl-3-methylbenzoate
CID 131263079
methyl 3-cyano-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 130076967
methyl 3-bromo-2-cyano-5-methoxybenzoate
CID 131390372
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate
CID 134647742
3-(difluoromethyl)-2-methoxy-6-oxo-1H-pyridine-4-carbonitrile
CID 130076467
methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
CID 131334678
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
methyl 2-cyano-3-formyl-5-sulfanylbenzoate
CID 134647359
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate (CID 14741748) is methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate is COC(=O)c1cc(=O)[nH]c(OC)c1C#N.
What is the InChIKey of methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate?
The InChIKey is LXDOEMRSJGLHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c1-14-8-6(4-10)5(9(13)15-2)3-7(12)11-8/h3H,1-2H3,(H,11,12).
What are the key properties of methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate?
methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate has a molecular weight of 208.17 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 14741748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).