[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate

C7H8N4O5S — CID 90088587

IUPAC[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate
SMILESN#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)N=O
InChIInChI=1S/C7H8N4O5S/c8-3-5-1-2-6-4-10(5)7(12)11(6)16-17(14,15)9-13/h5-6H,1-2,4H2/t5-,6+/m0/s1
InChIKeySYYRMXSWPJYVLW-NTSWFWBYSA-N
MW260.23 g/mol
LogP-0.28
Rot. Bonds3

About [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate

[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate (PubChem CID 90088587) has the molecular formula C7H8N4O5S and a molecular weight of 260.23 g/mol. Its IUPAC name is [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate.

Molecular Properties

Compound Name[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate
PubChem CID90088587
Molecular FormulaC7H8N4O5S
Molecular Weight260.23 g/mol
Exact Mass260.02
IUPAC Name[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate
SMILESN#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)N=O
InChIInChI=1S/C7H8N4O5S/c8-3-5-1-2-6-4-10(5)7(12)11(6)16-17(14,15)9-13/h5-6H,1-2,4H2/t5-,6+/m0/s1
InChIKeySYYRMXSWPJYVLW-NTSWFWBYSA-N
XLogP-0.28
TPSA120.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate?
The IUPAC name of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate (CID 90088587) is [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate.
What is the SMILES notation for [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate?
The canonical SMILES for [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate is N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)N=O.
What is the InChIKey of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate?
The InChIKey is SYYRMXSWPJYVLW-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H8N4O5S/c8-3-5-1-2-6-4-10(5)7(12)11(6)16-17(14,15)9-13/h5-6H,1-2,4H2/t5-,6+/m0/s1.
What are the key properties of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate?
[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate has a molecular weight of 260.23 g/mol, XLogP of -0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate is sourced from PubChem (CID 90088587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).