6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H14N2O3 — CID 79090272

IUPAC6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nn1cccc1
InChIInChI=1S/C12H14N2O3/c15-11(13-14-7-3-4-8-14)9-5-1-2-6-10(9)12(16)17/h1-4,7-10H,5-6H2,(H,13,15)(H,16,17)
InChIKeyOGPDVMFEYJZCAW-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.23
Rot. Bonds3

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

6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 79090272) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID79090272
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nn1cccc1
InChIInChI=1S/C12H14N2O3/c15-11(13-14-7-3-4-8-14)9-5-1-2-6-10(9)12(16)17/h1-4,7-10H,5-6H2,(H,13,15)(H,16,17)
InChIKeyOGPDVMFEYJZCAW-UHFFFAOYSA-N
XLogP1.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.23
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 6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 79090272) is 6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nn1cccc1.
What is the InChIKey of 6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OGPDVMFEYJZCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-11(13-14-7-3-4-8-14)9-5-1-2-6-10(9)12(16)17/h1-4,7-10H,5-6H2,(H,13,15)(H,16,17).
What are the key properties of 6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrol-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 79090272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).