6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H13FN2O3 — CID 116812689

IUPAC6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cccc(F)n1
InChIInChI=1S/C13H13FN2O3/c14-10-6-3-7-11(15-10)16-12(17)8-4-1-2-5-9(8)13(18)19/h1-3,6-9H,4-5H2,(H,18,19)(H,15,16,17)
InChIKeyAAFUFAYRKJVUMQ-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.83
Rot. Bonds3

About 6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 116812689) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID116812689
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cccc(F)n1
InChIInChI=1S/C13H13FN2O3/c14-10-6-3-7-11(15-10)16-12(17)8-4-1-2-5-9(8)13(18)19/h1-3,6-9H,4-5H2,(H,18,19)(H,15,16,17)
InChIKeyAAFUFAYRKJVUMQ-UHFFFAOYSA-N
XLogP1.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6R)-6-[(6-fluoro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114052653
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7109014
(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 1224876
6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19620237
N-(6-fluoro-2-pyridinyl)oxolane-3-carboxamide
CID 104820866
6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331621
N-(6-fluoro-2-pyridinyl)-1,4-dioxane-2-carboxamide
CID 104820872
N-(6-fluoro-2-pyridinyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127954
(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
6-(cyclopent-3-ene-1-carbonylamino)pyridine-2-carboxylic acid
CID 64767181
(1S,6R)-6-[(2,6-dimethyl-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962558

Frequently Asked Questions

What is the IUPAC name of 6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 116812689) is 6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1cccc(F)n1.
What is the InChIKey of 6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AAFUFAYRKJVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-10-6-3-7-11(15-10)16-12(17)8-4-1-2-5-9(8)13(18)19/h1-3,6-9H,4-5H2,(H,18,19)(H,15,16,17).
What are the key properties of 6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 116812689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).