3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid

C7H10N2O3 — CID 105434382

IUPAC3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C1NC2(C(=O)O)CCC1NC2
InChIInChI=1S/C7H10N2O3/c10-5-4-1-2-7(9-5,3-8-4)6(11)12/h4,8H,1-3H2,(H,9,10)(H,11,12)
InChIKeyNMKCRBSMUWRYSE-UHFFFAOYSA-N
MW170.17 g/mol
LogP-1.31
Rot. Bonds1

About 3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid

3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 105434382) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID105434382
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C1NC2(C(=O)O)CCC1NC2
InChIInChI=1S/C7H10N2O3/c10-5-4-1-2-7(9-5,3-8-4)6(11)12/h4,8H,1-3H2,(H,9,10)(H,11,12)
InChIKeyNMKCRBSMUWRYSE-UHFFFAOYSA-N
XLogP-1.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (CID 105434382) is 3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is O=C1NC2(C(=O)O)CCC1NC2.
What is the InChIKey of 3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is NMKCRBSMUWRYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c10-5-4-1-2-7(9-5,3-8-4)6(11)12/h4,8H,1-3H2,(H,9,10)(H,11,12).
What are the key properties of 3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 170.17 g/mol, XLogP of -1.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 105434382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).