4-methylsulfonyl-2-nitrobenzonitrile

C8H6N2O4S — CID 19837513

IUPAC4-methylsulfonyl-2-nitrobenzonitrile
SMILESCS(=O)(=O)c1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O4S/c1-15(13,14)7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3
InChIKeyOVYGMHYPMMDLNB-UHFFFAOYSA-N
MW226.21 g/mol
LogP0.87
Rot. Bonds2

About 4-methylsulfonyl-2-nitrobenzonitrile

4-methylsulfonyl-2-nitrobenzonitrile (PubChem CID 19837513) has the molecular formula C8H6N2O4S and a molecular weight of 226.21 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitrobenzonitrile
PubChem CID19837513
Molecular FormulaC8H6N2O4S
Molecular Weight226.21 g/mol
Exact Mass226.00
IUPAC Name4-methylsulfonyl-2-nitrobenzonitrile
SMILESCS(=O)(=O)c1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O4S/c1-15(13,14)7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3
InChIKeyOVYGMHYPMMDLNB-UHFFFAOYSA-N
XLogP0.87
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylsulfonyl-2-nitrophenyl)but-3-ynenitrile
CID 170475739
4-cyclopropylsulfonyl-2-nitrobenzonitrile
CID 58967366
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398586
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitrobenzonitrile?
The IUPAC name of 4-methylsulfonyl-2-nitrobenzonitrile (CID 19837513) is 4-methylsulfonyl-2-nitrobenzonitrile.
What is the SMILES notation for 4-methylsulfonyl-2-nitrobenzonitrile?
The canonical SMILES for 4-methylsulfonyl-2-nitrobenzonitrile is CS(=O)(=O)c1ccc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-2-nitrobenzonitrile?
The InChIKey is OVYGMHYPMMDLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4S/c1-15(13,14)7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3.
What are the key properties of 4-methylsulfonyl-2-nitrobenzonitrile?
4-methylsulfonyl-2-nitrobenzonitrile has a molecular weight of 226.21 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitrobenzonitrile is sourced from PubChem (CID 19837513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).