CID 175833655

C6H5BaN3O9 — CID 175833655

IUPAC—
SMILESO.O=[N+]([O-])c1cc(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-].[Ba]
InChIInChI=1S/C6H3N3O8.Ba.H2O/c10-3-1-2(7(12)13)4(8(14)15)6(11)5(3)9(16)17;;/h1,10-11H;;1H2
InChIKeyMXFKPQUBMCSOKK-UHFFFAOYSA-N
MW400.45 g/mol
LogP-0.38
Rot. Bonds3

About CID 175833655

CID 175833655 (PubChem CID 175833655) has the molecular formula C6H5BaN3O9 and a molecular weight of 400.45 g/mol.

Molecular Properties

Compound NameCID 175833655
PubChem CID175833655
Molecular FormulaC6H5BaN3O9
Molecular Weight400.45 g/mol
Exact Mass400.91
IUPAC Name—
SMILESO.O=[N+]([O-])c1cc(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-].[Ba]
InChIInChI=1S/C6H3N3O8.Ba.H2O/c10-3-1-2(7(12)13)4(8(14)15)6(11)5(3)9(16)17;;/h1,10-11H;;1H2
InChIKeyMXFKPQUBMCSOKK-UHFFFAOYSA-N
XLogP-0.38
TPSA201.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 175833655 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

CID 159716735
CID 159716735
CID 158436799
CID 158436799
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
2,4-dinitrobenzene-1,3-diol;iron(2+)
CID 88924073
2,5-dinitrobenzene-1,3-diol
CID 89183388
3,4,5-trinitro-2-phenylphenol
CID 87364984
2,2-bis(3,4-dihydroxy-2,6-dinitrophenyl)acetic acid
CID 90833544
6-methyl-2,3-dinitrophenol
CID 14768193
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
5-butyl-2,3-dinitrophenol
CID 101292284

Frequently Asked Questions

What is the IUPAC name of CID 175833655?
The IUPAC name of CID 175833655 (CID 175833655) is not available.
What is the SMILES notation for CID 175833655?
The canonical SMILES for CID 175833655 is O.O=[N+]([O-])c1cc(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-].[Ba].
What is the InChIKey of CID 175833655?
The InChIKey is MXFKPQUBMCSOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O8.Ba.H2O/c10-3-1-2(7(12)13)4(8(14)15)6(11)5(3)9(16)17;;/h1,10-11H;;1H2.
What are the key properties of CID 175833655?
CID 175833655 has a molecular weight of 400.45 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175833655 is sourced from PubChem (CID 175833655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).