4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid

C13H17NO3 — CID 114992103

IUPAC4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(n2ccc(=O)cc2)CC1
InChIInChI=1S/C13H17NO3/c1-10-2-6-13(7-3-10,12(16)17)14-8-4-11(15)5-9-14/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyQLEBWQHSHCUKPQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.84
Rot. Bonds2

About 4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid

4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid (PubChem CID 114992103) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid
PubChem CID114992103
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)(n2ccc(=O)cc2)CC1
InChIInChI=1S/C13H17NO3/c1-10-2-6-13(7-3-10,12(16)17)14-8-4-11(15)5-9-14/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyQLEBWQHSHCUKPQ-UHFFFAOYSA-N
XLogP1.84
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carboxylic acid
CID 61291058
4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid
CID 61293780
4-methyl-1-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 82235061
4-methyl-1-(2-methylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 114994673
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82870688
4-methyl-1-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexane-1-carboxylic acid
CID 79580790
4-methyl-1-[(1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341398
1-(2-azabicyclo[2.2.1]heptan-2-yl)-4-methylcyclohexane-1-carboxylic acid
CID 114996562
1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310395
(2S,3R)-3-hydroxy-2-(7-methyl-3-oxo-2-azaspiro[3.5]nonan-2-yl)butanoic acid
CID 134231155
4-ethyl-1-(2-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid
CID 114992597
4-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 65395111

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid (CID 114992103) is 4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)(n2ccc(=O)cc2)CC1.
What is the InChIKey of 4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid?
The InChIKey is QLEBWQHSHCUKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-2-6-13(7-3-10,12(16)17)14-8-4-11(15)5-9-14/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid?
4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-oxo-1-pyridinyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114992103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).