2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde

C8H12N2O3 — CID 123677312

IUPAC2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde
SMILESO=CCC1CCC2CN1C(=O)N2O
InChIInChI=1S/C8H12N2O3/c11-4-3-6-1-2-7-5-9(6)8(12)10(7)13/h4,6-7,13H,1-3,5H2
InChIKeyRQQBPKLLHXJRRW-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.23
Rot. Bonds2

About 2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde

2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde (PubChem CID 123677312) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde
PubChem CID123677312
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde
SMILESO=CCC1CCC2CN1C(=O)N2O
InChIInChI=1S/C8H12N2O3/c11-4-3-6-1-2-7-5-9(6)8(12)10(7)13/h4,6-7,13H,1-3,5H2
InChIKeyRQQBPKLLHXJRRW-UHFFFAOYSA-N
XLogP0.23
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346758
tert-butyl N-[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 122525492
tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 118016875
(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228644
(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158519234
(2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432315
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
(2S)-6-hydroxy-2-(1,3,4-oxadiazol-2-yl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 122595100
(2S,5R)-2-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 153017915
(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
9-hydroxy-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
CID 155072759
4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one
CID 166804687

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde?
The IUPAC name of 2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde (CID 123677312) is 2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde.
What is the SMILES notation for 2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde?
The canonical SMILES for 2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde is O=CCC1CCC2CN1C(=O)N2O.
What is the InChIKey of 2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde?
The InChIKey is RQQBPKLLHXJRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c11-4-3-6-1-2-7-5-9(6)8(12)10(7)13/h4,6-7,13H,1-3,5H2.
What are the key properties of 2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde?
2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde is sourced from PubChem (CID 123677312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).