3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid

C10H14N8O2 — CID 54308256

IUPAC3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid
SMILESC/N=N/c1c(N)c(/N=N/C)c(C(=O)O)c(/N=N/C)c1N
InChIInChI=1S/C10H14N8O2/c1-13-16-7-4(10(19)20)8(17-14-2)6(12)9(5(7)11)18-15-3/h11-12H2,1-3H3,(H,19,20)/b16-13+,17-14+,18-15+
InChIKeySJBKPWSFWCLTRJ-NLCRRHETSA-N
MW278.28 g/mol
LogP2.69
Rot. Bonds4

About 3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid

3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid (PubChem CID 54308256) has the molecular formula C10H14N8O2 and a molecular weight of 278.28 g/mol. Its IUPAC name is 3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid
PubChem CID54308256
Molecular FormulaC10H14N8O2
Molecular Weight278.28 g/mol
Exact Mass278.12
IUPAC Name3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid
SMILESC/N=N/c1c(N)c(/N=N/C)c(C(=O)O)c(/N=N/C)c1N
InChIInChI=1S/C10H14N8O2/c1-13-16-7-4(10(19)20)8(17-14-2)6(12)9(5(7)11)18-15-3/h11-12H2,1-3H3,(H,19,20)/b16-13+,17-14+,18-15+
InChIKeySJBKPWSFWCLTRJ-NLCRRHETSA-N
XLogP2.69
TPSA163.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid?
The IUPAC name of 3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid (CID 54308256) is 3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid.
What is the SMILES notation for 3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid?
The canonical SMILES for 3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid is C/N=N/c1c(N)c(/N=N/C)c(C(=O)O)c(/N=N/C)c1N.
What is the InChIKey of 3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid?
The InChIKey is SJBKPWSFWCLTRJ-NLCRRHETSA-N. The full InChI is InChI=1S/C10H14N8O2/c1-13-16-7-4(10(19)20)8(17-14-2)6(12)9(5(7)11)18-15-3/h11-12H2,1-3H3,(H,19,20)/b16-13+,17-14+,18-15+.
What are the key properties of 3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid?
3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid has a molecular weight of 278.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2,4,6-tris(methyldiazenyl)benzoic acid is sourced from PubChem (CID 54308256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).