bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid

C9H10O4 — CID 573479

IUPACbicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1CC2C=CC1(C(=O)O)C2
InChIInChI=1S/C9H10O4/c10-7(11)6-3-5-1-2-9(6,4-5)8(12)13/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13)
InChIKeyFORAWQHWYBWYBY-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.74
Rot. Bonds2

About bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid

bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid (PubChem CID 573479) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid
PubChem CID573479
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namebicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid
SMILESO=C(O)C1CC2C=CC1(C(=O)O)C2
InChIInChI=1S/C9H10O4/c10-7(11)6-3-5-1-2-9(6,4-5)8(12)13/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13)
InChIKeyFORAWQHWYBWYBY-UHFFFAOYSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.74
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 bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid (CID 573479) is bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid is O=C(O)C1CC2C=CC1(C(=O)O)C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid?
The InChIKey is FORAWQHWYBWYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-7(11)6-3-5-1-2-9(6,4-5)8(12)13/h1-2,5-6H,3-4H2,(H,10,11)(H,12,13).
What are the key properties of bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid?
bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 573479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).