1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one

C7H12N2O2 — CID 105430507

IUPAC1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one
SMILESO=C1NC2(CO)CCC1NC2
InChIInChI=1S/C7H12N2O2/c10-4-7-2-1-5(8-3-7)6(11)9-7/h5,8,10H,1-4H2,(H,9,11)
InChIKeyYEIUSMNZQYSAKP-UHFFFAOYSA-N
MW156.18 g/mol
LogP-1.40
Rot. Bonds1

About 1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one

1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one (PubChem CID 105430507) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one
PubChem CID105430507
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one
SMILESO=C1NC2(CO)CCC1NC2
InChIInChI=1S/C7H12N2O2/c10-4-7-2-1-5(8-3-7)6(11)9-7/h5,8,10H,1-4H2,(H,9,11)
InChIKeyYEIUSMNZQYSAKP-UHFFFAOYSA-N
XLogP-1.40
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Diazabicyclo[2.2.2]octane-1-carboxylic acid
CID 84650373
3,6-Dioxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
CID 84659402
3-Oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
CID 105434382
5-Methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
CID 105440991
2-Methyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
CID 105440992
5-Ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
CID 105451363
2-Ethyl-3-oxo-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
CID 105451364
3-Oxo-5-propan-2-yl-2,5-diazabicyclo[2.2.2]octane-1-carboxylic acid
CID 105465923
2,5-Diazabicyclo[2.2.2]octane-1-carboxylic acid hcl
CID 162422469

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one?
The IUPAC name of 1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one (CID 105430507) is 1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one is O=C1NC2(CO)CCC1NC2.
What is the InChIKey of 1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one?
The InChIKey is YEIUSMNZQYSAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c10-4-7-2-1-5(8-3-7)6(11)9-7/h5,8,10H,1-4H2,(H,9,11).
What are the key properties of 1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one?
1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one has a molecular weight of 156.18 g/mol, XLogP of -1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-2,5-diazabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 105430507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).