5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane

C8H12N2O5S — CID 174398502

IUPAC5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane
SMILESC.Cc1ncc(S(=O)(=O)O)c([N+](=O)[O-])c1C
InChIInChI=1S/C7H8N2O5S.CH4/c1-4-5(2)8-3-6(15(12,13)14)7(4)9(10)11;/h3H,1-2H3,(H,12,13,14);1H4
InChIKeyYGEGUQUOULQUJE-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.49
Rot. Bonds2

About 5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane

5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane (PubChem CID 174398502) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is 5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane.

Molecular Properties

Compound Name5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane
PubChem CID174398502
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane
SMILESC.Cc1ncc(S(=O)(=O)O)c([N+](=O)[O-])c1C
InChIInChI=1S/C7H8N2O5S.CH4/c1-4-5(2)8-3-6(15(12,13)14)7(4)9(10)11;/h3H,1-2H3,(H,12,13,14);1H4
InChIKeyYGEGUQUOULQUJE-UHFFFAOYSA-N
XLogP1.49
TPSA110.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;2,3,5-trimethyl-4-nitropyridine
CID 175754992
(4,6-dimethyl-5-nitro-3-pyridinyl)boronic acid
CID 140921399
(4,6-dimethyl-5-nitro-3-pyridinyl)methanol
CID 142530016
2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid
CID 12922890
6-methyl-5-nitro-4-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 134662373
2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid
CID 22766357
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
4-amino-2,3-dinitrobenzenesulfonic acid
CID 54502813
5-chloro-2,3,4-trinitrobenzenesulfonic acid
CID 87282306
5-(difluoromethyl)-2-methyl-4-nitropyridine-3-sulfonamide
CID 133098943
3-methyl-2-nitro-5-phenylbenzenesulfonic acid
CID 174359315
4-methoxy-2,5-dimethyl-3-nitropyridine
CID 131848990

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane?
The IUPAC name of 5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane (CID 174398502) is 5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane.
What is the SMILES notation for 5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane?
The canonical SMILES for 5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane is C.Cc1ncc(S(=O)(=O)O)c([N+](=O)[O-])c1C.
What is the InChIKey of 5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane?
The InChIKey is YGEGUQUOULQUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5S.CH4/c1-4-5(2)8-3-6(15(12,13)14)7(4)9(10)11;/h3H,1-2H3,(H,12,13,14);1H4.
What are the key properties of 5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane?
5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane has a molecular weight of 248.26 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-nitropyridine-3-sulfonic acid;methane is sourced from PubChem (CID 174398502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).