4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C14H16N2O3 — CID 2942262

IUPAC4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)C(C(=O)Nc2cccnc2)C1
InChIInChI=1S/C14H16N2O3/c1-9-4-5-11(14(18)19)12(7-9)13(17)16-10-3-2-6-15-8-10/h2-4,6,8,11-12H,5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyCGLZHDSKMYSNKR-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.08
Rot. Bonds3

About 4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 2942262) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID2942262
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)C(C(=O)Nc2cccnc2)C1
InChIInChI=1S/C14H16N2O3/c1-9-4-5-11(14(18)19)12(7-9)13(17)16-10-3-2-6-15-8-10/h2-4,6,8,11-12H,5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyCGLZHDSKMYSNKR-UHFFFAOYSA-N
XLogP2.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 2942262) is 4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC1=CCC(C(=O)O)C(C(=O)Nc2cccnc2)C1.
What is the InChIKey of 4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CGLZHDSKMYSNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-4-5-11(14(18)19)12(7-9)13(17)16-10-3-2-6-15-8-10/h2-4,6,8,11-12H,5,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2942262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).