dimethyldiazene;methanesulfonic acid;nitrobenzene

C9H15N3O5S — CID 175242029

IUPACdimethyldiazene;methanesulfonic acid;nitrobenzene
SMILESC/N=N/C.CS(=O)(=O)O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C2H6N2.CH4O3S/c8-7(9)6-4-2-1-3-5-6;1-3-4-2;1-5(2,3)4/h1-5H;1-2H3;1H3,(H,2,3,4)/b;4-3+;
InChIKeyWIHBEKHPEGKECX-ITDJAWRYSA-N
MW277.30 g/mol
LogP1.80
Rot. Bonds1

About dimethyldiazene;methanesulfonic acid;nitrobenzene

dimethyldiazene;methanesulfonic acid;nitrobenzene (PubChem CID 175242029) has the molecular formula C9H15N3O5S and a molecular weight of 277.30 g/mol. Its IUPAC name is dimethyldiazene;methanesulfonic acid;nitrobenzene.

Molecular Properties

Compound Namedimethyldiazene;methanesulfonic acid;nitrobenzene
PubChem CID175242029
Molecular FormulaC9H15N3O5S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Namedimethyldiazene;methanesulfonic acid;nitrobenzene
SMILESC/N=N/C.CS(=O)(=O)O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C2H6N2.CH4O3S/c8-7(9)6-4-2-1-3-5-6;1-3-4-2;1-5(2,3)4/h1-5H;1-2H3;1H3,(H,2,3,4)/b;4-3+;
InChIKeyWIHBEKHPEGKECX-ITDJAWRYSA-N
XLogP1.80
TPSA122.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 67916702
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Frequently Asked Questions

What is the IUPAC name of dimethyldiazene;methanesulfonic acid;nitrobenzene?
The IUPAC name of dimethyldiazene;methanesulfonic acid;nitrobenzene (CID 175242029) is dimethyldiazene;methanesulfonic acid;nitrobenzene.
What is the SMILES notation for dimethyldiazene;methanesulfonic acid;nitrobenzene?
The canonical SMILES for dimethyldiazene;methanesulfonic acid;nitrobenzene is C/N=N/C.CS(=O)(=O)O.O=[N+]([O-])c1ccccc1.
What is the InChIKey of dimethyldiazene;methanesulfonic acid;nitrobenzene?
The InChIKey is WIHBEKHPEGKECX-ITDJAWRYSA-N. The full InChI is InChI=1S/C6H5NO2.C2H6N2.CH4O3S/c8-7(9)6-4-2-1-3-5-6;1-3-4-2;1-5(2,3)4/h1-5H;1-2H3;1H3,(H,2,3,4)/b;4-3+;.
What are the key properties of dimethyldiazene;methanesulfonic acid;nitrobenzene?
dimethyldiazene;methanesulfonic acid;nitrobenzene has a molecular weight of 277.30 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyldiazene;methanesulfonic acid;nitrobenzene is sourced from PubChem (CID 175242029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).