methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate

C12H17NO3 — CID 23455346

IUPACmethyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(C)(C)C)[nH]c1=O
InChIInChI=1S/C12H17NO3/c1-12(2,3)7-8-5-6-9(10(14)13-8)11(15)16-4/h5-6H,7H2,1-4H3,(H,13,14)
InChIKeyAVPOIOPGAUXTTJ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.75
Rot. Bonds2

About methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate

methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 23455346) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate
PubChem CID23455346
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CC(C)(C)C)[nH]c1=O
InChIInChI=1S/C12H17NO3/c1-12(2,3)7-8-5-6-9(10(14)13-8)11(15)16-4/h5-6H,7H2,1-4H3,(H,13,14)
InChIKeyAVPOIOPGAUXTTJ-UHFFFAOYSA-N
XLogP1.75
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66489830
methyl 6-[(2-naphthalen-1-ylphenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 69045076
5-(2,2-dimethylpropyl)-1H-pyrrole-2-carboxylic acid
CID 84718545
methyl 2-(1-hydroxy-2-methylpropan-2-yl)-6-oxo-1H-pyridine-3-carboxylate
CID 91360699
methyl 6-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 87669911
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-(2,2-dimethylpropyl)-1H-imidazole-5-carboxylate
CID 63891750
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 5-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 119084145
methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate
CID 58463743
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate (CID 23455346) is methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1ccc(CC(C)(C)C)[nH]c1=O.
What is the InChIKey of methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is AVPOIOPGAUXTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)7-8-5-6-9(10(14)13-8)11(15)16-4/h5-6H,7H2,1-4H3,(H,13,14).
What are the key properties of methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate?
methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,2-dimethylpropyl)-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 23455346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).