2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate

C9H10N4O7S — CID 134878133

IUPAC2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate
SMILESCN(C)C(=O)c1cccc([N+](=O)[O-])c1[N+]#N.O=S(=O)([O-])O
InChIInChI=1S/C9H9N4O3.H2O4S/c1-12(2)9(14)6-4-3-5-7(13(15)16)8(6)11-10;1-5(2,3)4/h3-5H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyWYOMDEFANKOCGO-UHFFFAOYSA-M
MW318.27 g/mol
LogP0.79
Rot. Bonds2

About 2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate

2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate (PubChem CID 134878133) has the molecular formula C9H10N4O7S and a molecular weight of 318.27 g/mol. Its IUPAC name is 2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate.

Molecular Properties

Compound Name2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate
PubChem CID134878133
Molecular FormulaC9H10N4O7S
Molecular Weight318.27 g/mol
Exact Mass318.03
IUPAC Name2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate
SMILESCN(C)C(=O)c1cccc([N+](=O)[O-])c1[N+]#N.O=S(=O)([O-])O
InChIInChI=1S/C9H9N4O3.H2O4S/c1-12(2)9(14)6-4-3-5-7(13(15)16)8(6)11-10;1-5(2,3)4/h3-5H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyWYOMDEFANKOCGO-UHFFFAOYSA-M
XLogP0.79
TPSA169.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 50.79
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

2-amino-N,N-dimethyl-3-nitrobenzamide
CID 58736106
(2-nitrophenyl)-oxomethanesulfonic acid
CID 150696280
N-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 103820481
(2-nitrophenyl)-oxomethanesulfonyl chloride
CID 118454994
N-methoxy-N-methyl-2-nitrobenzamide
CID 4779158
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
dichlorozinc;hydrogen sulfate;bis(4-(N-methylanilino)-2-nitrobenzenediazonium)
CID 134930239
2-amino-N-(3-fluorophenyl)-N-methyl-3-nitrobenzamide
CID 115703339
4-chloro-N,N-dimethyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]benzamide
CID 55896087
2-amino-N-(cyclobutylmethyl)-N-methyl-3-nitrobenzamide
CID 112696757
2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide
CID 112696662
2-amino-N-(cyclohexylmethyl)-N-methyl-3-nitrobenzamide
CID 115678607

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate?
The IUPAC name of 2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate (CID 134878133) is 2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate.
What is the SMILES notation for 2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate?
The canonical SMILES for 2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate is CN(C)C(=O)c1cccc([N+](=O)[O-])c1[N+]#N.O=S(=O)([O-])O.
What is the InChIKey of 2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate?
The InChIKey is WYOMDEFANKOCGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9N4O3.H2O4S/c1-12(2)9(14)6-4-3-5-7(13(15)16)8(6)11-10;1-5(2,3)4/h3-5H,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate?
2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate has a molecular weight of 318.27 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoyl)-6-nitrobenzenediazonium;hydrogen sulfate is sourced from PubChem (CID 134878133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).