bismuth;ethane-1,2-diol;trinitrate;pentahydrate

C2H16BiN3O16 — CID 158381527

IUPACbismuth;ethane-1,2-diol;trinitrate;pentahydrate
SMILESO.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].OCCO.[Bi+3]
InChIInChI=1S/C2H6O2.Bi.3NO3.5H2O/c3-1-2-4;;3*2-1(3)4;;;;;/h3-4H,1-2H2;;;;;5*1H2/q;+3;3*-1;;;;;
InChIKeyGVVQZNUBAIGSQC-UHFFFAOYSA-N
MW547.14 g/mol
LogP-6.25
Rot. Bonds1

About bismuth;ethane-1,2-diol;trinitrate;pentahydrate

bismuth;ethane-1,2-diol;trinitrate;pentahydrate (PubChem CID 158381527) has the molecular formula C2H16BiN3O16 and a molecular weight of 547.14 g/mol. Its IUPAC name is bismuth;ethane-1,2-diol;trinitrate;pentahydrate.

Molecular Properties

Compound Namebismuth;ethane-1,2-diol;trinitrate;pentahydrate
PubChem CID158381527
Molecular FormulaC2H16BiN3O16
Molecular Weight547.14 g/mol
Exact Mass547.03
IUPAC Namebismuth;ethane-1,2-diol;trinitrate;pentahydrate
SMILESO.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].OCCO.[Bi+3]
InChIInChI=1S/C2H6O2.Bi.3NO3.5H2O/c3-1-2-4;;3*2-1(3)4;;;;;/h3-4H,1-2H2;;;;;5*1H2/q;+3;3*-1;;;;;
InChIKeyGVVQZNUBAIGSQC-UHFFFAOYSA-N
XLogP-6.25
TPSA396.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.14
LogP ≤ 5-6.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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Related Compounds

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azanium;ethanol;nitrate
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rhodium;nitrate;hexahydrate
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bismuth;calcium;pentanitrate
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beryllium;nitrate;tetrahydrate
CID 19806872
bis(yttrium(3+));hexanitrate;heptahydrate
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Frequently Asked Questions

What is the IUPAC name of bismuth;ethane-1,2-diol;trinitrate;pentahydrate?
The IUPAC name of bismuth;ethane-1,2-diol;trinitrate;pentahydrate (CID 158381527) is bismuth;ethane-1,2-diol;trinitrate;pentahydrate.
What is the SMILES notation for bismuth;ethane-1,2-diol;trinitrate;pentahydrate?
The canonical SMILES for bismuth;ethane-1,2-diol;trinitrate;pentahydrate is O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].OCCO.[Bi+3].
What is the InChIKey of bismuth;ethane-1,2-diol;trinitrate;pentahydrate?
The InChIKey is GVVQZNUBAIGSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O2.Bi.3NO3.5H2O/c3-1-2-4;;3*2-1(3)4;;;;;/h3-4H,1-2H2;;;;;5*1H2/q;+3;3*-1;;;;;.
What are the key properties of bismuth;ethane-1,2-diol;trinitrate;pentahydrate?
bismuth;ethane-1,2-diol;trinitrate;pentahydrate has a molecular weight of 547.14 g/mol, XLogP of -6.25, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth;ethane-1,2-diol;trinitrate;pentahydrate is sourced from PubChem (CID 158381527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).