(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile

C7H9N3O2 — CID 90088586

IUPAC(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
SMILESN#C[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C7H9N3O2/c8-3-5-1-2-6-4-9(5)7(11)10(6)12/h5-6,12H,1-2,4H2/t5-,6+/m0/s1
InChIKeyBHTQJWJCSYUVSD-NTSWFWBYSA-N
MW167.17 g/mol
LogP0.17
Rot. Bonds

About (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile

(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile (PubChem CID 90088586) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
PubChem CID90088586
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
SMILESN#C[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C7H9N3O2/c8-3-5-1-2-6-4-9(5)7(11)10(6)12/h5-6,12H,1-2,4H2/t5-,6+/m0/s1
InChIKeyBHTQJWJCSYUVSD-NTSWFWBYSA-N
XLogP0.17
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
The IUPAC name of (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile (CID 90088586) is (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile.
What is the SMILES notation for (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
The canonical SMILES for (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile is N#C[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
The InChIKey is BHTQJWJCSYUVSD-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H9N3O2/c8-3-5-1-2-6-4-9(5)7(11)10(6)12/h5-6,12H,1-2,4H2/t5-,6+/m0/s1.
What are the key properties of (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile?
(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile has a molecular weight of 167.17 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile is sourced from PubChem (CID 90088586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).