2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid

C10H11NO3 — CID 155820104

IUPAC2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#CC1(C(=O)O)CC2CCC1CC2=O
InChIInChI=1S/C10H11NO3/c11-5-10(9(13)14)4-6-1-2-7(10)3-8(6)12/h6-7H,1-4H2,(H,13,14)
InChIKeyHNJRKUNPLQUTEA-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.97
Rot. Bonds1

About 2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid

2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155820104) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155820104
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#CC1(C(=O)O)CC2CCC1CC2=O
InChIInChI=1S/C10H11NO3/c11-5-10(9(13)14)4-6-1-2-7(10)3-8(6)12/h6-7H,1-4H2,(H,13,14)
InChIKeyHNJRKUNPLQUTEA-UHFFFAOYSA-N
XLogP0.97
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid (CID 155820104) is 2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid is N#CC1(C(=O)O)CC2CCC1CC2=O.
What is the InChIKey of 2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is HNJRKUNPLQUTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c11-5-10(9(13)14)4-6-1-2-7(10)3-8(6)12/h6-7H,1-4H2,(H,13,14).
What are the key properties of 2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid?
2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155820104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).