bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid

C9H8O4 — CID 19914416

IUPACbicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=CC2=CCC1(C(=O)O)C2
InChIInChI=1S/C9H8O4/c10-7(11)6-3-5-1-2-9(6,4-5)8(12)13/h1,3H,2,4H2,(H,10,11)(H,12,13)
InChIKeyFHDRJVSMPWPGHG-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.80
Rot. Bonds2

About bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid

bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid (PubChem CID 19914416) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid
PubChem CID19914416
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Namebicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1=CC2=CCC1(C(=O)O)C2
InChIInChI=1S/C9H8O4/c10-7(11)6-3-5-1-2-9(6,4-5)8(12)13/h1,3H,2,4H2,(H,10,11)(H,12,13)
InChIKeyFHDRJVSMPWPGHG-UHFFFAOYSA-N
XLogP0.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid?
The IUPAC name of bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid (CID 19914416) is bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid.
What is the SMILES notation for bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid?
The canonical SMILES for bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid is O=C(O)C1=CC2=CCC1(C(=O)O)C2.
What is the InChIKey of bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid?
The InChIKey is FHDRJVSMPWPGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-7(11)6-3-5-1-2-9(6,4-5)8(12)13/h1,3H,2,4H2,(H,10,11)(H,12,13).
What are the key properties of bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid?
bicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 0.80, 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]hepta-2,4-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 19914416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).