2-cyano-4-nitrobenzenediazonium;hydrogen sulfate

C7H4N4O6S — CID 14528947

IUPAC2-cyano-4-nitrobenzenediazonium;hydrogen sulfate
SMILESN#Cc1cc([N+](=O)[O-])ccc1[N+]#N.O=S(=O)([O-])O
InChIInChI=1S/C7H3N4O2.H2O4S/c8-4-5-3-6(11(12)13)1-2-7(5)10-9;1-5(2,3)4/h1-3H;(H2,1,2,3,4)/q+1;/p-1
InChIKeyXWDMWFHRVRRDFA-UHFFFAOYSA-M
MW272.20 g/mol
LogP0.96
Rot. Bonds1

About 2-cyano-4-nitrobenzenediazonium;hydrogen sulfate

2-cyano-4-nitrobenzenediazonium;hydrogen sulfate (PubChem CID 14528947) has the molecular formula C7H4N4O6S and a molecular weight of 272.20 g/mol. Its IUPAC name is 2-cyano-4-nitrobenzenediazonium;hydrogen sulfate.

Molecular Properties

Compound Name2-cyano-4-nitrobenzenediazonium;hydrogen sulfate
PubChem CID14528947
Molecular FormulaC7H4N4O6S
Molecular Weight272.20 g/mol
Exact Mass271.99
IUPAC Name2-cyano-4-nitrobenzenediazonium;hydrogen sulfate
SMILESN#Cc1cc([N+](=O)[O-])ccc1[N+]#N.O=S(=O)([O-])O
InChIInChI=1S/C7H3N4O2.H2O4S/c8-4-5-3-6(11(12)13)1-2-7(5)10-9;1-5(2,3)4/h1-3H;(H2,1,2,3,4)/q+1;/p-1
InChIKeyXWDMWFHRVRRDFA-UHFFFAOYSA-M
XLogP0.96
TPSA172.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hydrogen sulfate;2-methylsulfonyl-4-nitrobenzenediazonium
CID 71374569
2-chloro-4-[(4-nitrophenyl)diazenyl]benzenediazonium;hydrogen sulfate
CID 53471226
2-iodo-4-nitrobenzenediazonium
CID 134895733
2-cyano-4-nitrophenolate
CID 15373227
2-cyano-4-nitrobenzoic acid
CID 14468708
boric acid;dihydrogen borate;2-methoxy-4-nitrobenzenediazonium
CID 173223766
2,4-dinitroaniline;sulfuric acid
CID 174852217
2-ethyl-4-nitrobenzonitrile
CID 67236310
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
2-[(2-chloro-4-nitrophenyl)diazenyl]-5-methoxy-4-methylbenzenediazonium;hydrogen sulfate
CID 57356757
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-nitrobenzenediazonium;hydrogen sulfate?
The IUPAC name of 2-cyano-4-nitrobenzenediazonium;hydrogen sulfate (CID 14528947) is 2-cyano-4-nitrobenzenediazonium;hydrogen sulfate.
What is the SMILES notation for 2-cyano-4-nitrobenzenediazonium;hydrogen sulfate?
The canonical SMILES for 2-cyano-4-nitrobenzenediazonium;hydrogen sulfate is N#Cc1cc([N+](=O)[O-])ccc1[N+]#N.O=S(=O)([O-])O.
What is the InChIKey of 2-cyano-4-nitrobenzenediazonium;hydrogen sulfate?
The InChIKey is XWDMWFHRVRRDFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3N4O2.H2O4S/c8-4-5-3-6(11(12)13)1-2-7(5)10-9;1-5(2,3)4/h1-3H;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 2-cyano-4-nitrobenzenediazonium;hydrogen sulfate?
2-cyano-4-nitrobenzenediazonium;hydrogen sulfate has a molecular weight of 272.20 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-nitrobenzenediazonium;hydrogen sulfate is sourced from PubChem (CID 14528947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).