(2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one

C6H9IN2O2 — CID 118429238

IUPAC(2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(O)C2CC[C@@H](I)N1C2
InChIInChI=1S/C6H9IN2O2/c7-5-2-1-4-3-8(5)6(10)9(4)11/h4-5,11H,1-3H2/t4?,5-/m0/s1
InChIKeyVLRLIMJBWWHMEX-AKGZTFGVSA-N
MW268.05 g/mol
LogP1.04
Rot. Bonds

About (2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one

(2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 118429238) has the molecular formula C6H9IN2O2 and a molecular weight of 268.05 g/mol. Its IUPAC name is (2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID118429238
Molecular FormulaC6H9IN2O2
Molecular Weight268.05 g/mol
Exact Mass267.97
IUPAC Name(2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESO=C1N(O)C2CC[C@@H](I)N1C2
InChIInChI=1S/C6H9IN2O2/c7-5-2-1-4-3-8(5)6(10)9(4)11/h4-5,11H,1-3H2/t4?,5-/m0/s1
InChIKeyVLRLIMJBWWHMEX-AKGZTFGVSA-N
XLogP1.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.05
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-6-hydroxy-7-oxo-1,6-diaza-bicyclo[3.2.1]octane-2-carbonitrile
CID 90088586
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 21942063
Avibactam Impurity 84
CID 70921939
(2S,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146337179
(2S,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346758
(2R,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346774
(2R,5R)-2-(difluoromethyl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 156905288
6-Hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 21942036
(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
CID 89452807
(5R)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 89834360
6-Sulfanyloxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 90073616
(5S)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 93499930

Frequently Asked Questions

What is the IUPAC name of (2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one (CID 118429238) is (2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one is O=C1N(O)C2CC[C@@H](I)N1C2.
What is the InChIKey of (2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is VLRLIMJBWWHMEX-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H9IN2O2/c7-5-2-1-4-3-8(5)6(10)9(4)11/h4-5,11H,1-3H2/t4?,5-/m0/s1.
What are the key properties of (2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one?
(2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 268.05 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-hydroxy-2-iodo-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 118429238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).