CID 162113430

BaKN6NiO12-6 — CID 162113430

IUPAC—
SMILESO=N[O-].O=N[O-].O=N[O-].O=N[O-].O=N[O-].O=N[O-].[Ba].[K].[Ni]
InChIInChI=1S/Ba.K.6HNO2.Ni/c;;6*2-1-3;/h;;6*(H,2,3);/p-6
InChIKeyRSUDKAPXFNZRDW-UHFFFAOYSA-H
MW511.15 g/mol
LogP0.74
Rot. Bonds

About CID 162113430

CID 162113430 (PubChem CID 162113430) has the molecular formula BaKN6NiO12-6 and a molecular weight of 511.15 g/mol.

Molecular Properties

Compound NameCID 162113430
PubChem CID162113430
Molecular FormulaBaKN6NiO12-6
Molecular Weight511.15 g/mol
Exact Mass510.77
IUPAC Name—
SMILESO=N[O-].O=N[O-].O=N[O-].O=N[O-].O=N[O-].O=N[O-].[Ba].[K].[Ni]
InChIInChI=1S/Ba.K.6HNO2.Ni/c;;6*2-1-3;/h;;6*(H,2,3);/p-6
InChIKeyRSUDKAPXFNZRDW-UHFFFAOYSA-H
XLogP0.74
TPSA314.94 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.15
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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 162113430?
The IUPAC name of CID 162113430 (CID 162113430) is not available.
What is the SMILES notation for CID 162113430?
The canonical SMILES for CID 162113430 is O=N[O-].O=N[O-].O=N[O-].O=N[O-].O=N[O-].O=N[O-].[Ba].[K].[Ni].
What is the InChIKey of CID 162113430?
The InChIKey is RSUDKAPXFNZRDW-UHFFFAOYSA-H. The full InChI is InChI=1S/Ba.K.6HNO2.Ni/c;;6*2-1-3;/h;;6*(H,2,3);/p-6.
What are the key properties of CID 162113430?
CID 162113430 has a molecular weight of 511.15 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162113430 is sourced from PubChem (CID 162113430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).