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

C8H12N2O3 — CID 105440992

IUPAC2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCN1C(=O)C2CCC1(C(=O)O)CN2
InChIInChI=1S/C8H12N2O3/c1-10-6(11)5-2-3-8(10,4-9-5)7(12)13/h5,9H,2-4H2,1H3,(H,12,13)
InChIKeyNHJBRMKVQVOZPN-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.97
Rot. Bonds1

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

2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 105440992) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID105440992
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
SMILESCN1C(=O)C2CCC1(C(=O)O)CN2
InChIInChI=1S/C8H12N2O3/c1-10-6(11)5-2-3-8(10,4-9-5)7(12)13/h5,9H,2-4H2,1H3,(H,12,13)
InChIKeyNHJBRMKVQVOZPN-UHFFFAOYSA-N
XLogP-0.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid (CID 105440992) is 2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is CN1C(=O)C2CCC1(C(=O)O)CN2.
What is the InChIKey of 2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is NHJBRMKVQVOZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-10-6(11)5-2-3-8(10,4-9-5)7(12)13/h5,9H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid?
2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of -0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 105440992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).