3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H15NO3 — CID 3252791

IUPAC3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C11H15NO3/c1-2-12-10(13)8-6-3-4-7(5-6)9(8)11(14)15/h3-4,6-9H,2,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyNPMLSXSPOQWBEU-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.65
Rot. Bonds3

About 3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3252791) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3252791
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C11H15NO3/c1-2-12-10(13)8-6-3-4-7(5-6)9(8)11(14)15/h3-4,6-9H,2,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyNPMLSXSPOQWBEU-UHFFFAOYSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3252791) is 3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NPMLSXSPOQWBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-12-10(13)8-6-3-4-7(5-6)9(8)11(14)15/h3-4,6-9H,2,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 209.24 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3252791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).