cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate

C12H26CeN3O12 — CID 135046739

IUPACcerium(3+);2-methylpropan-2-ol;oxolane;trinitrate
SMILESC1CCOC1.C1CCOC1.CC(C)(C)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ce+3]
InChIInChI=1S/2C4H8O.C4H10O.Ce.3NO3/c2*1-2-4-5-3-1;1-4(2,3)5;;3*2-1(3)4/h2*1-4H2;5H,1-3H3;;;;/q;;;+3;3*-1
InChIKeyBKBFMZOKAVGLPL-UHFFFAOYSA-N
MW544.47 g/mol
LogP1.65
Rot. Bonds

About cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate

cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate (PubChem CID 135046739) has the molecular formula C12H26CeN3O12 and a molecular weight of 544.47 g/mol. Its IUPAC name is cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate.

Molecular Properties

Compound Namecerium(3+);2-methylpropan-2-ol;oxolane;trinitrate
PubChem CID135046739
Molecular FormulaC12H26CeN3O12
Molecular Weight544.47 g/mol
Exact Mass544.06
IUPAC Namecerium(3+);2-methylpropan-2-ol;oxolane;trinitrate
SMILESC1CCOC1.C1CCOC1.CC(C)(C)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ce+3]
InChIInChI=1S/2C4H8O.C4H10O.Ce.3NO3/c2*1-2-4-5-3-1;1-4(2,3)5;;3*2-1(3)4/h2*1-4H2;5H,1-3H3;;;;/q;;;+3;3*-1
InChIKeyBKBFMZOKAVGLPL-UHFFFAOYSA-N
XLogP1.65
TPSA237.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

neodymium(3+);oxolane;trinitrate
CID 139130415
nitromethane;oxane
CID 70634859
2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
sodium;2-methylpropan-2-olate;oxolane
CID 86662483
oxolane;propan-2-one
CID 22559816
oxolane;palladium(2+);diacetate
CID 173243487
chloromethane;oxolane;zinc
CID 159082038
2,2-dimethylpropane trinitrate
CID 18674756
1,6,11,16,21,26,31-heptaoxacyclopentatriacontane
CID 15446455
1,6,11,16,21,26,31,36,41,46-decaoxacyclopentacontane
CID 15446458
sodium;methanol;oxolane;hydroxide
CID 68905432
carbonic acid;oxolane
CID 68584797

Frequently Asked Questions

What is the IUPAC name of cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate?
The IUPAC name of cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate (CID 135046739) is cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate.
What is the SMILES notation for cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate?
The canonical SMILES for cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate is C1CCOC1.C1CCOC1.CC(C)(C)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ce+3].
What is the InChIKey of cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate?
The InChIKey is BKBFMZOKAVGLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O.C4H10O.Ce.3NO3/c2*1-2-4-5-3-1;1-4(2,3)5;;3*2-1(3)4/h2*1-4H2;5H,1-3H3;;;;/q;;;+3;3*-1.
What are the key properties of cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate?
cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate has a molecular weight of 544.47 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate is sourced from PubChem (CID 135046739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).