benzimidazol-1-amine;2,4,6-trinitrophenol

C13H10N6O7 — CID 71346533

IUPACbenzimidazol-1-amine;2,4,6-trinitrophenol
SMILESNn1cnc2ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3.C6H3N3O7/c8-10-5-9-6-3-1-2-4-7(6)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,8H2;1-2,10H
InChIKeyWWXOZQQAYQHWRU-UHFFFAOYSA-N
MW362.26 g/mol
LogP1.87
Rot. Bonds3

About benzimidazol-1-amine;2,4,6-trinitrophenol

benzimidazol-1-amine;2,4,6-trinitrophenol (PubChem CID 71346533) has the molecular formula C13H10N6O7 and a molecular weight of 362.26 g/mol. Its IUPAC name is benzimidazol-1-amine;2,4,6-trinitrophenol.

Molecular Properties

Compound Namebenzimidazol-1-amine;2,4,6-trinitrophenol
PubChem CID71346533
Molecular FormulaC13H10N6O7
Molecular Weight362.26 g/mol
Exact Mass362.06
IUPAC Namebenzimidazol-1-amine;2,4,6-trinitrophenol
SMILESNn1cnc2ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7N3.C6H3N3O7/c8-10-5-9-6-3-1-2-4-7(6)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,8H2;1-2,10H
InChIKeyWWXOZQQAYQHWRU-UHFFFAOYSA-N
XLogP1.87
TPSA193.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzimidazol-1-amine;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

Related Compounds

1H-benzimidazole;2,4,6-trinitrophenol
CID 71363503
pyridin-2-amine;2,4,6-trinitrophenol
CID 54605967
quinolin-3-ol;2,4,6-trinitrophenol
CID 172885267
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
1-(2,6-difluoro-4-nitrophenyl)benzimidazole
CID 103828373
1-(2,4-dinitrophenyl)sulfanylbenzimidazole
CID 86169122
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136

Frequently Asked Questions

What is the IUPAC name of benzimidazol-1-amine;2,4,6-trinitrophenol?
The IUPAC name of benzimidazol-1-amine;2,4,6-trinitrophenol (CID 71346533) is benzimidazol-1-amine;2,4,6-trinitrophenol.
What is the SMILES notation for benzimidazol-1-amine;2,4,6-trinitrophenol?
The canonical SMILES for benzimidazol-1-amine;2,4,6-trinitrophenol is Nn1cnc2ccccc21.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of benzimidazol-1-amine;2,4,6-trinitrophenol?
The InChIKey is WWXOZQQAYQHWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3.C6H3N3O7/c8-10-5-9-6-3-1-2-4-7(6)10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-5H,8H2;1-2,10H.
What are the key properties of benzimidazol-1-amine;2,4,6-trinitrophenol?
benzimidazol-1-amine;2,4,6-trinitrophenol has a molecular weight of 362.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzimidazol-1-amine;2,4,6-trinitrophenol is sourced from PubChem (CID 71346533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).