7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide

C3HN5O4S — CID 141474814

IUPAC7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide
SMILES[N-]=[N+]=Nc1nc2cn1OS(=O)(=O)O2
InChIInChI=1S/C3HN5O4S/c4-7-6-3-5-2-1-8(3)12-13(9,10)11-2/h1H
InChIKeyANYSRZPSLMUXRQ-UHFFFAOYSA-N
MW203.14 g/mol
LogP-0.11
Rot. Bonds1

About 7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide

7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide (PubChem CID 141474814) has the molecular formula C3HN5O4S and a molecular weight of 203.14 g/mol. Its IUPAC name is 7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide.

Molecular Properties

Compound Name7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide
PubChem CID141474814
Molecular FormulaC3HN5O4S
Molecular Weight203.14 g/mol
Exact Mass202.97
IUPAC Name7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide
SMILES[N-]=[N+]=Nc1nc2cn1OS(=O)(=O)O2
InChIInChI=1S/C3HN5O4S/c4-7-6-3-5-2-1-8(3)12-13(9,10)11-2/h1H
InChIKeyANYSRZPSLMUXRQ-UHFFFAOYSA-N
XLogP-0.11
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide?
The IUPAC name of 7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide (CID 141474814) is 7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide.
What is the SMILES notation for 7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide?
The canonical SMILES for 7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide is [N-]=[N+]=Nc1nc2cn1OS(=O)(=O)O2.
What is the InChIKey of 7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide?
The InChIKey is ANYSRZPSLMUXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HN5O4S/c4-7-6-3-5-2-1-8(3)12-13(9,10)11-2/h1H.
What are the key properties of 7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide?
7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide has a molecular weight of 203.14 g/mol, XLogP of -0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azido-2,4-dioxa-3λ6-thia-1,6-diazabicyclo[3.2.1]octa-5(8),6-diene 3,3-dioxide is sourced from PubChem (CID 141474814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).