titanium;2,4,6-trinitrophenol

C6H3N3O7Ti — CID 175328132

IUPACtitanium;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Ti]
InChIInChI=1S/C6H3N3O7.Ti/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;
InChIKeyZMMFLWCXOIRFAZ-UHFFFAOYSA-N
MW276.97 g/mol
LogP1.11
Rot. Bonds3

About titanium;2,4,6-trinitrophenol

titanium;2,4,6-trinitrophenol (PubChem CID 175328132) has the molecular formula C6H3N3O7Ti and a molecular weight of 276.97 g/mol. Its IUPAC name is titanium;2,4,6-trinitrophenol.

Molecular Properties

Compound Nametitanium;2,4,6-trinitrophenol
PubChem CID175328132
Molecular FormulaC6H3N3O7Ti
Molecular Weight276.97 g/mol
Exact Mass276.95
IUPAC Nametitanium;2,4,6-trinitrophenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Ti]
InChIInChI=1S/C6H3N3O7.Ti/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;
InChIKeyZMMFLWCXOIRFAZ-UHFFFAOYSA-N
XLogP1.11
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.97
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze titanium;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

titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
CID 45157719
CID 45157719
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
CID 71337810
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904

Frequently Asked Questions

What is the IUPAC name of titanium;2,4,6-trinitrophenol?
The IUPAC name of titanium;2,4,6-trinitrophenol (CID 175328132) is titanium;2,4,6-trinitrophenol.
What is the SMILES notation for titanium;2,4,6-trinitrophenol?
The canonical SMILES for titanium;2,4,6-trinitrophenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.[Ti].
What is the InChIKey of titanium;2,4,6-trinitrophenol?
The InChIKey is ZMMFLWCXOIRFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.Ti/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;.
What are the key properties of titanium;2,4,6-trinitrophenol?
titanium;2,4,6-trinitrophenol has a molecular weight of 276.97 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for titanium;2,4,6-trinitrophenol is sourced from PubChem (CID 175328132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).