6-methyl-3-methylsulfonyl-2-nitroaniline

C8H10N2O4S — CID 117059426

IUPAC6-methyl-3-methylsulfonyl-2-nitroaniline
SMILESCc1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1N
InChIInChI=1S/C8H10N2O4S/c1-5-3-4-6(15(2,13)14)8(7(5)9)10(11)12/h3-4H,9H2,1-2H3
InChIKeyFUACNVOLBGAYBC-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.89
Rot. Bonds2

About 6-methyl-3-methylsulfonyl-2-nitroaniline

6-methyl-3-methylsulfonyl-2-nitroaniline (PubChem CID 117059426) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is 6-methyl-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound Name6-methyl-3-methylsulfonyl-2-nitroaniline
PubChem CID117059426
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name6-methyl-3-methylsulfonyl-2-nitroaniline
SMILESCc1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1N
InChIInChI=1S/C8H10N2O4S/c1-5-3-4-6(15(2,13)14)8(7(5)9)10(11)12/h3-4H,9H2,1-2H3
InChIKeyFUACNVOLBGAYBC-UHFFFAOYSA-N
XLogP0.89
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of 6-methyl-3-methylsulfonyl-2-nitroaniline (CID 117059426) is 6-methyl-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for 6-methyl-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for 6-methyl-3-methylsulfonyl-2-nitroaniline is Cc1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1N.
What is the InChIKey of 6-methyl-3-methylsulfonyl-2-nitroaniline?
The InChIKey is FUACNVOLBGAYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-5-3-4-6(15(2,13)14)8(7(5)9)10(11)12/h3-4H,9H2,1-2H3.
What are the key properties of 6-methyl-3-methylsulfonyl-2-nitroaniline?
6-methyl-3-methylsulfonyl-2-nitroaniline has a molecular weight of 230.25 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 117059426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).