(2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one

C7H9N3O2 — CID 123171387

IUPAC(2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one
SMILES[C-]#[N+][C@@H]1CC[C@H]2CN1C(=O)N2O
InChIInChI=1S/C7H9N3O2/c1-8-6-3-2-5-4-9(6)7(11)10(5)12/h5-6,12H,2-4H2/t5-,6-/m0/s1
InChIKeyDQQDRMDIEPFLIU-WDSKDSINSA-N
MW167.17 g/mol
LogP0.52
Rot. Bonds

About (2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one

(2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 123171387) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is (2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID123171387
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name(2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one
SMILES[C-]#[N+][C@@H]1CC[C@H]2CN1C(=O)N2O
InChIInChI=1S/C7H9N3O2/c1-8-6-3-2-5-4-9(6)7(11)10(5)12/h5-6,12H,2-4H2/t5-,6-/m0/s1
InChIKeyDQQDRMDIEPFLIU-WDSKDSINSA-N
XLogP0.52
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of (2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one (CID 123171387) is (2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one is [C-]#[N+][C@@H]1CC[C@H]2CN1C(=O)N2O.
What is the InChIKey of (2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is DQQDRMDIEPFLIU-WDSKDSINSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-8-6-3-2-5-4-9(6)7(11)10(5)12/h5-6,12H,2-4H2/t5-,6-/m0/s1.
What are the key properties of (2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one?
(2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 167.17 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-6-hydroxy-2-isocyano-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 123171387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).