CID 6330575

C12H11NO3Tl — CID 6330575

IUPAC—
SMILESO=[N+]([O-])O.c1ccc([Tl]c2ccccc2)cc1
InChIInChI=1S/2C6H5.HNO3.Tl/c2*1-2-4-6-5-3-1;2-1(3)4;/h2*1-5H;(H,2,3,4);
InChIKeyUBLXRTGVJOSWCW-UHFFFAOYSA-N
MW421.61 g/mol
LogP0.99
Rot. Bonds2

About CID 6330575

CID 6330575 (PubChem CID 6330575) has the molecular formula C12H11NO3Tl and a molecular weight of 421.61 g/mol.

Molecular Properties

Compound NameCID 6330575
PubChem CID6330575
Molecular FormulaC12H11NO3Tl
Molecular Weight421.61 g/mol
Exact Mass422.05
IUPAC Name—
SMILESO=[N+]([O-])O.c1ccc([Tl]c2ccccc2)cc1
InChIInChI=1S/2C6H5.HNO3.Tl/c2*1-2-4-6-5-3-1;2-1(3)4;/h2*1-5H;(H,2,3,4);
InChIKeyUBLXRTGVJOSWCW-UHFFFAOYSA-N
XLogP0.99
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 6330575 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

Diphenylthallanyl--water (1/1)
CID 14639556
nitric acid;bis(phenylmercury(1+));hydrate
CID 170920407
fluorobenzene;bis(nitric acid)
CID 88837609
nitric acid;tetraphenylstibanium
CID 54606514
copper;nitric acid;bis(triphenylphosphanium)
CID 87857572
hydrogen peroxide;nitric acid
CID 22590704
nitric acid;1-phenylethanol
CID 67855225
hydrazine;nitric acid;trifluoromethylbenzene
CID 174887362
nitric acid;1,1,2-trimethyl-2-phenylhydrazine
CID 172683859
nitric acid;1,2,3,4-tetrahydronaphthalene
CID 21399469
nitric acid;2-phenyl-1H-imidazole
CID 175386038
carbonic acid;nitrobenzene
CID 68662598

Frequently Asked Questions

What is the IUPAC name of CID 6330575?
The IUPAC name of CID 6330575 (CID 6330575) is not available.
What is the SMILES notation for CID 6330575?
The canonical SMILES for CID 6330575 is O=[N+]([O-])O.c1ccc([Tl]c2ccccc2)cc1.
What is the InChIKey of CID 6330575?
The InChIKey is UBLXRTGVJOSWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5.HNO3.Tl/c2*1-2-4-6-5-3-1;2-1(3)4;/h2*1-5H;(H,2,3,4);.
What are the key properties of CID 6330575?
CID 6330575 has a molecular weight of 421.61 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6330575 is sourced from PubChem (CID 6330575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).