6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H13N3O3 — CID 6465237

IUPAC6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cnccn1
InChIInChI=1S/C12H13N3O3/c16-11(15-10-7-13-5-6-14-10)8-3-1-2-4-9(8)12(17)18/h1-2,5-9H,3-4H2,(H,17,18)(H,14,15,16)
InChIKeyDBUYWQOHIJTZNR-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.08
Rot. Bonds3

About 6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 6465237) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID6465237
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cnccn1
InChIInChI=1S/C12H13N3O3/c16-11(15-10-7-13-5-6-14-10)8-3-1-2-4-9(8)12(17)18/h1-2,5-9H,3-4H2,(H,17,18)(H,14,15,16)
InChIKeyDBUYWQOHIJTZNR-UHFFFAOYSA-N
XLogP1.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 3525145
N-[6-(cyclohex-3-ene-1-carbonylamino)pyrazin-2-yl]cyclohex-3-ene-1-carboxamide
CID 172064102
(1S,6R)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40549655
(1R,6R)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40549657
(1S,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40549659
(1R,6S)-6-(3-imidazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40549661
6-(2-Imidazol-1-ylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 61324501
6-(4-Imidazol-1-ylbutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 61882520
6-[(1-Methylimidazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 63293974
6-(1H-imidazol-2-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 64548349
3-[(5-Bromopyrazin-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 65550537
6-[(5-Bromopyrazin-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 65550993

Frequently Asked Questions

What is the IUPAC name of 6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 6465237) is 6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1cnccn1.
What is the InChIKey of 6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DBUYWQOHIJTZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-11(15-10-7-13-5-6-14-10)8-3-1-2-4-9(8)12(17)18/h1-2,5-9H,3-4H2,(H,17,18)(H,14,15,16).
What are the key properties of 6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrazin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6465237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).