methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate

C14H14N2O4 — CID 85078912

IUPACmethyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=C2C=CC=C(C)[N+]2=O)N([O-])C(C)=C1
InChIInChI=1S/C14H14N2O4/c1-9-5-4-6-12(15(9)18)13-8-11(14(17)20-3)7-10(2)16(13)19/h4-8H,1-3H3
InChIKeyIJFSJQOZNMENDR-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.27
Rot. Bonds1

About methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate

methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate (PubChem CID 85078912) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
PubChem CID85078912
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=C2C=CC=C(C)[N+]2=O)N([O-])C(C)=C1
InChIInChI=1S/C14H14N2O4/c1-9-5-4-6-12(15(9)18)13-8-11(14(17)20-3)7-10(2)16(13)19/h4-8H,1-3H3
InChIKeyIJFSJQOZNMENDR-UHFFFAOYSA-N
XLogP2.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-hydroxy-2-methyl-6-oxopyridine-4-carboxylate
CID 70692581
Tert-butyl 2-methyl-6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxopyridin-1-ium-2-ylidene]-1-oxidopyridine-4-carboxylate
CID 73833561
2-Methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylic acid
CID 76171093
Methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium
CID 59695266
Methyl 1-methoxy-2-(4-methoxycarbonyl-6-methyl-1-oxopyridin-1-ium-2-ylidene)-6-methylpyridine-4-carboxylate
CID 123799491
methyl (3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoate
CID 126595759
ethane;methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851442
methyl (E)-3-(5-nitrocyclohepta-1,4,6-trien-1-yl)prop-2-enoate
CID 141988370
methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate
CID 142285581
ethane;methyl (2E,4Z)-2-[(1E)-1-nitrobuta-1,3-dienyl]hexa-2,4-dienoate
CID 142805893
methyl (2E,8E)-4-methylidene-8-nitrodeca-2,6,8-trienoate
CID 143208373
ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate
CID 144977448

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate?
The IUPAC name of methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate (CID 85078912) is methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate?
The canonical SMILES for methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate is COC(=O)C1=CC(=C2C=CC=C(C)[N+]2=O)N([O-])C(C)=C1.
What is the InChIKey of methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate?
The InChIKey is IJFSJQOZNMENDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-5-4-6-12(15(9)18)13-8-11(14(17)20-3)7-10(2)16(13)19/h4-8H,1-3H3.
What are the key properties of methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate?
methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-(6-methyl-1-oxopyridin-1-ium-2-ylidene)-1-oxidopyridine-4-carboxylate is sourced from PubChem (CID 85078912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).