3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

C10H10O4 — CID 13265887

IUPAC3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2C=CC1C2
InChIInChI=1S/C10H10O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-6H,4H2,1H3,(H,11,12)
InChIKeyWPPRQTOKYRDUCP-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.75
Rot. Bonds2

About 3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid

3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (PubChem CID 13265887) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
PubChem CID13265887
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2C=CC1C2
InChIInChI=1S/C10H10O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-6H,4H2,1H3,(H,11,12)
InChIKeyWPPRQTOKYRDUCP-UHFFFAOYSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid (CID 13265887) is 3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is COC(=O)C1=C(C(=O)O)C2C=CC1C2.
What is the InChIKey of 3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
The InChIKey is WPPRQTOKYRDUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-6H,4H2,1H3,(H,11,12).
What are the key properties of 3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid?
3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylbicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid is sourced from PubChem (CID 13265887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).