(8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid

C10H13NO3S — CID 174025780

IUPAC(8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid
SMILESC=C1/C=C\N=C/C(C)CC=C1S(=O)(=O)O
InChIInChI=1S/C10H13NO3S/c1-8-3-4-10(15(12,13)14)9(2)5-6-11-7-8/h4-8H,2-3H2,1H3,(H,12,13,14)/b6-5-,10-4?,11-7-
InChIKeyNPJAELNXFFSINF-JJEIOCOZSA-N
MW227.28 g/mol
LogP1.94
Rot. Bonds1

About (8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid

(8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid (PubChem CID 174025780) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid.

Molecular Properties

Compound Name(8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid
PubChem CID174025780
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid
SMILESC=C1/C=C\N=C/C(C)CC=C1S(=O)(=O)O
InChIInChI=1S/C10H13NO3S/c1-8-3-4-10(15(12,13)14)9(2)5-6-11-7-8/h4-8H,2-3H2,1H3,(H,12,13,14)/b6-5-,10-4?,11-7-
InChIKeyNPJAELNXFFSINF-JJEIOCOZSA-N
XLogP1.94
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 (8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid?
The IUPAC name of (8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid (CID 174025780) is (8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid.
What is the SMILES notation for (8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid?
The canonical SMILES for (8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid is C=C1/C=C\N=C/C(C)CC=C1S(=O)(=O)O.
What is the InChIKey of (8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid?
The InChIKey is NPJAELNXFFSINF-JJEIOCOZSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8-3-4-10(15(12,13)14)9(2)5-6-11-7-8/h4-8H,2-3H2,1H3,(H,12,13,14)/b6-5-,10-4?,11-7-.
What are the key properties of (8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid?
(8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid has a molecular weight of 227.28 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid is sourced from PubChem (CID 174025780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).