1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate

C14H14N2O5 — CID 162079726

IUPAC1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)[O-])c1.Cn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C7H7NO3.C7H7NO2/c1-8-4-5(7(10)11)2-3-6(8)9;1-8-4-2-3-6(5-8)7(9)10/h2-4H,1H3,(H,10,11);2-5H,1H3
InChIKeyWEIDWDNABIAJGI-UHFFFAOYSA-N
MW290.28 g/mol
LogP-1.04
Rot. Bonds2

About 1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate

1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate (PubChem CID 162079726) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate
PubChem CID162079726
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate
SMILESC[n+]1cccc(C(=O)[O-])c1.Cn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C7H7NO3.C7H7NO2/c1-8-4-5(7(10)11)2-3-6(8)9;1-8-4-2-3-6(5-8)7(9)10/h2-4H,1H3,(H,10,11);2-5H,1H3
InChIKeyWEIDWDNABIAJGI-UHFFFAOYSA-N
XLogP-1.04
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
6-oxo-1-(trideuteriomethyl)pyridine-3-carboxylic acid
CID 163342863
1-(1-methylpyridin-1-ium-3-yl)ethanone perchlorate
CID 44890118
1-methyl-N-oxidopyridin-1-ium-3-carboxamide
CID 51373503
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
N,1-dimethylpyridin-1-ium-3-carboximidate;hydroiodide
CID 171376007
2-methyl-2-[methyl-(1-methyl-6-oxopyridine-3-carbonyl)amino]propanoic acid
CID 119199937
1-methyl-4H-pyridine-3-carboxamide;1-methylpyridin-1-ium-3-carboxamide
CID 159877072
1-methyl-6-oxo-N-trimethylsilylpyridine-3-carboxamide
CID 610623
1-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)pyridin-2-one
CID 75461426
1-sulfidopyridin-1-ium-3-carboxylic acid
CID 141277783

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of 1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate (CID 162079726) is 1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for 1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for 1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate is C[n+]1cccc(C(=O)[O-])c1.Cn1cc(C(=O)O)ccc1=O.
What is the InChIKey of 1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is WEIDWDNABIAJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3.C7H7NO2/c1-8-4-5(7(10)11)2-3-6(8)9;1-8-4-2-3-6(5-8)7(9)10/h2-4H,1H3,(H,10,11);2-5H,1H3.
What are the key properties of 1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate?
1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 290.28 g/mol, XLogP of -1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxopyridine-3-carboxylic acid;1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 162079726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).