2,5-diamino-3-methylnaphthalene-1-sulfonic acid

C11H12N2O3S — CID 18981196

IUPAC2,5-diamino-3-methylnaphthalene-1-sulfonic acid
SMILESCc1cc2c(N)cccc2c(S(=O)(=O)O)c1N
InChIInChI=1S/C11H12N2O3S/c1-6-5-8-7(3-2-4-9(8)12)11(10(6)13)17(14,15)16/h2-5H,12-13H2,1H3,(H,14,15,16)
InChIKeyYGJJLIREKXJFIT-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.56
Rot. Bonds1

About 2,5-diamino-3-methylnaphthalene-1-sulfonic acid

2,5-diamino-3-methylnaphthalene-1-sulfonic acid (PubChem CID 18981196) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 2,5-diamino-3-methylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2,5-diamino-3-methylnaphthalene-1-sulfonic acid
PubChem CID18981196
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name2,5-diamino-3-methylnaphthalene-1-sulfonic acid
SMILESCc1cc2c(N)cccc2c(S(=O)(=O)O)c1N
InChIInChI=1S/C11H12N2O3S/c1-6-5-8-7(3-2-4-9(8)12)11(10(6)13)17(14,15)16/h2-5H,12-13H2,1H3,(H,14,15,16)
InChIKeyYGJJLIREKXJFIT-UHFFFAOYSA-N
XLogP1.56
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-3-methylnaphthalene-1-sulfonic acid?
The IUPAC name of 2,5-diamino-3-methylnaphthalene-1-sulfonic acid (CID 18981196) is 2,5-diamino-3-methylnaphthalene-1-sulfonic acid.
What is the SMILES notation for 2,5-diamino-3-methylnaphthalene-1-sulfonic acid?
The canonical SMILES for 2,5-diamino-3-methylnaphthalene-1-sulfonic acid is Cc1cc2c(N)cccc2c(S(=O)(=O)O)c1N.
What is the InChIKey of 2,5-diamino-3-methylnaphthalene-1-sulfonic acid?
The InChIKey is YGJJLIREKXJFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-6-5-8-7(3-2-4-9(8)12)11(10(6)13)17(14,15)16/h2-5H,12-13H2,1H3,(H,14,15,16).
What are the key properties of 2,5-diamino-3-methylnaphthalene-1-sulfonic acid?
2,5-diamino-3-methylnaphthalene-1-sulfonic acid has a molecular weight of 252.30 g/mol, XLogP of 1.56, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-3-methylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 18981196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).