bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid

C11H12O8 — CID 70406487

IUPACbicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)O)C(C(=O)O)(C(=O)O)C2
InChIInChI=1S/C11H12O8/c12-7(13)5-3-1-4(6(5)8(14)15)11(2-3,9(16)17)10(18)19/h3-6H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyOBHAVQGHCSXLPF-UHFFFAOYSA-N
MW272.21 g/mol
LogP-0.42
Rot. Bonds4

About bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid

bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid (PubChem CID 70406487) has the molecular formula C11H12O8 and a molecular weight of 272.21 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid
PubChem CID70406487
Molecular FormulaC11H12O8
Molecular Weight272.21 g/mol
Exact Mass272.05
IUPAC Namebicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid
SMILESO=C(O)C1C2CC(C1C(=O)O)C(C(=O)O)(C(=O)O)C2
InChIInChI=1S/C11H12O8/c12-7(13)5-3-1-4(6(5)8(14)15)11(2-3,9(16)17)10(18)19/h3-6H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyOBHAVQGHCSXLPF-UHFFFAOYSA-N
XLogP-0.42
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclopropane-1,1,2-tricarboxylic acid;trihydrochloride
CID 66750138
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
(1S,3S,6S,7R,9R)-3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98514125
(2S)-2-fluorocyclopropane-1,1-dicarboxylic acid
CID 93497127
4-hydroxybicyclo[1.1.1]pentane-2-carboxylic acid
CID 171036181
(1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid
CID 100872241
(2S,3R,5R)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid;(2S,3R,5S)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
CID 157305496
(1R,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 10910202
(1R,2R,3S,4S,5S)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98523903
(1R,2S,3R,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 162394068
(1R,2R,3S,4R,5R)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 130754555
2,2,5-trihydroxybicyclo[2.2.1]heptane-7-carboxylic acid
CID 57010516

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid?
The IUPAC name of bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid (CID 70406487) is bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid.
What is the SMILES notation for bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid?
The canonical SMILES for bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid is O=C(O)C1C2CC(C1C(=O)O)C(C(=O)O)(C(=O)O)C2.
What is the InChIKey of bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid?
The InChIKey is OBHAVQGHCSXLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O8/c12-7(13)5-3-1-4(6(5)8(14)15)11(2-3,9(16)17)10(18)19/h3-6H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19).
What are the key properties of bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid?
bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid has a molecular weight of 272.21 g/mol, XLogP of -0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane-2,2,5,6-tetracarboxylic acid is sourced from PubChem (CID 70406487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).