3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H17NO5 — CID 2932720

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO5/c19-16(14-9-1-2-10(7-9)15(14)17(20)21)18-11-3-4-12-13(8-11)23-6-5-22-12/h1-4,8-10,14-15H,5-7H2,(H,18,19)(H,20,21)
InChIKeyQSQNZABPAGTEFF-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.92
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2932720) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2932720
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO5/c19-16(14-9-1-2-10(7-9)15(14)17(20)21)18-11-3-4-12-13(8-11)23-6-5-22-12/h1-4,8-10,14-15H,5-7H2,(H,18,19)(H,20,21)
InChIKeyQSQNZABPAGTEFF-UHFFFAOYSA-N
XLogP1.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2932720) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QSQNZABPAGTEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c19-16(14-9-1-2-10(7-9)15(14)17(20)21)18-11-3-4-12-13(8-11)23-6-5-22-12/h1-4,8-10,14-15H,5-7H2,(H,18,19)(H,20,21).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2932720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).