4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid

C14H19NO2 — CID 79425432

IUPAC4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cccnc2)(C(=O)O)CC1
InChIInChI=1S/C14H19NO2/c1-11-4-6-14(7-5-11,13(16)17)9-12-3-2-8-15-10-12/h2-3,8,10-11H,4-7,9H2,1H3,(H,16,17)
InChIKeyZWMPUDAUDYYXAK-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.91
Rot. Bonds3

About 4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid

4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 79425432) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID79425432
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cccnc2)(C(=O)O)CC1
InChIInChI=1S/C14H19NO2/c1-11-4-6-14(7-5-11,13(16)17)9-12-3-2-8-15-10-12/h2-3,8,10-11H,4-7,9H2,1H3,(H,16,17)
InChIKeyZWMPUDAUDYYXAK-UHFFFAOYSA-N
XLogP2.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid (CID 79425432) is 4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid is CC1CCC(Cc2cccnc2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZWMPUDAUDYYXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-4-6-14(7-5-11,13(16)17)9-12-3-2-8-15-10-12/h2-3,8,10-11H,4-7,9H2,1H3,(H,16,17).
What are the key properties of 4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid?
4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 233.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).