CID 159716735

C6H3BaCaN3O8 — CID 159716735

IUPAC—
SMILESO=[N+]([O-])c1cc(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-].[Ba].[Ca]
InChIInChI=1S/C6H3N3O8.Ba.Ca/c10-3-1-2(7(12)13)4(8(14)15)6(11)5(3)9(16)17;;/h1,10-11H;;
InChIKeyMZNJYQGDOAOEFB-UHFFFAOYSA-N
MW422.51 g/mol
LogP0.06
Rot. Bonds3

About CID 159716735

CID 159716735 (PubChem CID 159716735) has the molecular formula C6H3BaCaN3O8 and a molecular weight of 422.51 g/mol.

Molecular Properties

Compound NameCID 159716735
PubChem CID159716735
Molecular FormulaC6H3BaCaN3O8
Molecular Weight422.51 g/mol
Exact Mass422.86
IUPAC Name—
SMILESO=[N+]([O-])c1cc(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-].[Ba].[Ca]
InChIInChI=1S/C6H3N3O8.Ba.Ca/c10-3-1-2(7(12)13)4(8(14)15)6(11)5(3)9(16)17;;/h1,10-11H;;
InChIKeyMZNJYQGDOAOEFB-UHFFFAOYSA-N
XLogP0.06
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 50.06
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159716735?
The IUPAC name of CID 159716735 (CID 159716735) is not available.
What is the SMILES notation for CID 159716735?
The canonical SMILES for CID 159716735 is O=[N+]([O-])c1cc(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-].[Ba].[Ca].
What is the InChIKey of CID 159716735?
The InChIKey is MZNJYQGDOAOEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O8.Ba.Ca/c10-3-1-2(7(12)13)4(8(14)15)6(11)5(3)9(16)17;;/h1,10-11H;;.
What are the key properties of CID 159716735?
CID 159716735 has a molecular weight of 422.51 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159716735 is sourced from PubChem (CID 159716735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).