pyridazine-3,5-diamine;2,4,6-trinitrophenol

C10H9N7O7 — CID 71399704

IUPACpyridazine-3,5-diamine;2,4,6-trinitrophenol
SMILESNc1cnnc(N)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C4H6N4/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;5-3-1-4(6)8-7-2-3/h1-2,10H;1-2H,(H4,5,6,8)
InChIKeyBUBLSYWKLASISU-UHFFFAOYSA-N
MW339.22 g/mol
LogP0.76
Rot. Bonds3

About pyridazine-3,5-diamine;2,4,6-trinitrophenol

pyridazine-3,5-diamine;2,4,6-trinitrophenol (PubChem CID 71399704) has the molecular formula C10H9N7O7 and a molecular weight of 339.22 g/mol. Its IUPAC name is pyridazine-3,5-diamine;2,4,6-trinitrophenol.

Molecular Properties

Compound Namepyridazine-3,5-diamine;2,4,6-trinitrophenol
PubChem CID71399704
Molecular FormulaC10H9N7O7
Molecular Weight339.22 g/mol
Exact Mass339.06
IUPAC Namepyridazine-3,5-diamine;2,4,6-trinitrophenol
SMILESNc1cnnc(N)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3N3O7.C4H6N4/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;5-3-1-4(6)8-7-2-3/h1-2,10H;1-2H,(H4,5,6,8)
InChIKeyBUBLSYWKLASISU-UHFFFAOYSA-N
XLogP0.76
TPSA227.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.22
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze pyridazine-3,5-diamine;2,4,6-trinitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyridazine-3,5-diamine;2,4,6-trinitrophenol?
The IUPAC name of pyridazine-3,5-diamine;2,4,6-trinitrophenol (CID 71399704) is pyridazine-3,5-diamine;2,4,6-trinitrophenol.
What is the SMILES notation for pyridazine-3,5-diamine;2,4,6-trinitrophenol?
The canonical SMILES for pyridazine-3,5-diamine;2,4,6-trinitrophenol is Nc1cnnc(N)c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of pyridazine-3,5-diamine;2,4,6-trinitrophenol?
The InChIKey is BUBLSYWKLASISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.C4H6N4/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;5-3-1-4(6)8-7-2-3/h1-2,10H;1-2H,(H4,5,6,8).
What are the key properties of pyridazine-3,5-diamine;2,4,6-trinitrophenol?
pyridazine-3,5-diamine;2,4,6-trinitrophenol has a molecular weight of 339.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazine-3,5-diamine;2,4,6-trinitrophenol is sourced from PubChem (CID 71399704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).