3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid

C8H13NO3S — CID 22409052

IUPAC3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid
SMILESCNC1C=CC(S(=O)(=O)O)=CC1C
InChIInChI=1S/C8H13NO3S/c1-6-5-7(13(10,11)12)3-4-8(6)9-2/h3-6,8-9H,1-2H3,(H,10,11,12)
InChIKeyHNNQVFKPZVUUDW-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.55
Rot. Bonds2

About 3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid

3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 22409052) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid
PubChem CID22409052
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid
SMILESCNC1C=CC(S(=O)(=O)O)=CC1C
InChIInChI=1S/C8H13NO3S/c1-6-5-7(13(10,11)12)3-4-8(6)9-2/h3-6,8-9H,1-2H3,(H,10,11,12)
InChIKeyHNNQVFKPZVUUDW-UHFFFAOYSA-N
XLogP0.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid (CID 22409052) is 3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid is CNC1C=CC(S(=O)(=O)O)=CC1C.
What is the InChIKey of 3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is HNNQVFKPZVUUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-6-5-7(13(10,11)12)3-4-8(6)9-2/h3-6,8-9H,1-2H3,(H,10,11,12).
What are the key properties of 3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid?
3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 203.26 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 22409052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).