bicyclo[2.2.1]heptane-1,2-dicarboxylic acid

C9H12O4 — CID 574400

IUPACbicyclo[2.2.1]heptane-1,2-dicarboxylic acid
SMILESO=C(O)C1CC2CCC1(C(=O)O)C2
InChIInChI=1S/C9H12O4/c10-7(11)6-3-5-1-2-9(6,4-5)8(12)13/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKeyKYQRDNYMKKJUTH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.96
Rot. Bonds2

About bicyclo[2.2.1]heptane-1,2-dicarboxylic acid

bicyclo[2.2.1]heptane-1,2-dicarboxylic acid (PubChem CID 574400) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-1,2-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane-1,2-dicarboxylic acid
PubChem CID574400
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namebicyclo[2.2.1]heptane-1,2-dicarboxylic acid
SMILESO=C(O)C1CC2CCC1(C(=O)O)C2
InChIInChI=1S/C9H12O4/c10-7(11)6-3-5-1-2-9(6,4-5)8(12)13/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKeyKYQRDNYMKKJUTH-UHFFFAOYSA-N
XLogP0.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze bicyclo[2.2.1]heptane-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-1,2-dicarboxylic acid?
The IUPAC name of bicyclo[2.2.1]heptane-1,2-dicarboxylic acid (CID 574400) is bicyclo[2.2.1]heptane-1,2-dicarboxylic acid.
What is the SMILES notation for bicyclo[2.2.1]heptane-1,2-dicarboxylic acid?
The canonical SMILES for bicyclo[2.2.1]heptane-1,2-dicarboxylic acid is O=C(O)C1CC2CCC1(C(=O)O)C2.
What is the InChIKey of bicyclo[2.2.1]heptane-1,2-dicarboxylic acid?
The InChIKey is KYQRDNYMKKJUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-7(11)6-3-5-1-2-9(6,4-5)8(12)13/h5-6H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of bicyclo[2.2.1]heptane-1,2-dicarboxylic acid?
bicyclo[2.2.1]heptane-1,2-dicarboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.96, 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]heptane-1,2-dicarboxylic acid is sourced from PubChem (CID 574400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).