neodymium(3+);oxolane;trinitrate

C12H24N3NdO12 — CID 139130415

IUPACneodymium(3+);oxolane;trinitrate
SMILESC1CCOC1.C1CCOC1.C1CCOC1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Nd+3]
InChIInChI=1S/3C4H8O.3NO3.Nd/c3*1-2-4-5-3-1;3*2-1(3)4;/h3*1-4H2;;;;/q;;;3*-1;+3
InChIKeyIDCNZUNLGIIQBA-UHFFFAOYSA-N
MW546.57 g/mol
LogP1.67
Rot. Bonds

About neodymium(3+);oxolane;trinitrate

neodymium(3+);oxolane;trinitrate (PubChem CID 139130415) has the molecular formula C12H24N3NdO12 and a molecular weight of 546.57 g/mol. Its IUPAC name is neodymium(3+);oxolane;trinitrate.

Molecular Properties

Compound Nameneodymium(3+);oxolane;trinitrate
PubChem CID139130415
Molecular FormulaC12H24N3NdO12
Molecular Weight546.57 g/mol
Exact Mass544.04
IUPAC Nameneodymium(3+);oxolane;trinitrate
SMILESC1CCOC1.C1CCOC1.C1CCOC1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Nd+3]
InChIInChI=1S/3C4H8O.3NO3.Nd/c3*1-2-4-5-3-1;3*2-1(3)4;/h3*1-4H2;;;;/q;;;3*-1;+3
InChIKeyIDCNZUNLGIIQBA-UHFFFAOYSA-N
XLogP1.67
TPSA226.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 51.67
H-Bond Donors ≤ 50
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'}

Analyze neodymium(3+);oxolane;trinitrate 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

nitromethane;oxane
CID 70634859
cerium(3+);2-methylpropan-2-ol;oxolane;trinitrate
CID 135046739
1,6,11,16,21,26,31,36,41,46-decaoxacyclopentacontane
CID 15446458
cyclohexane;oxane
CID 20574508
1,5,10,14-tetraoxacyclooctadecane
CID 57048709
oxane;oxepane;oxocane;oxolane
CID 159745968
cycloheptane;oxolane
CID 23033083
manganese;oxolane
CID 70504486
oxolane;oxonane
CID 159283889
oxacycloheptadecane
CID 22011753
oxolane;titanium
CID 160710512
azanium;morpholine;nitrate
CID 90214442

Frequently Asked Questions

What is the IUPAC name of neodymium(3+);oxolane;trinitrate?
The IUPAC name of neodymium(3+);oxolane;trinitrate (CID 139130415) is neodymium(3+);oxolane;trinitrate.
What is the SMILES notation for neodymium(3+);oxolane;trinitrate?
The canonical SMILES for neodymium(3+);oxolane;trinitrate is C1CCOC1.C1CCOC1.C1CCOC1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Nd+3].
What is the InChIKey of neodymium(3+);oxolane;trinitrate?
The InChIKey is IDCNZUNLGIIQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H8O.3NO3.Nd/c3*1-2-4-5-3-1;3*2-1(3)4;/h3*1-4H2;;;;/q;;;3*-1;+3.
What are the key properties of neodymium(3+);oxolane;trinitrate?
neodymium(3+);oxolane;trinitrate has a molecular weight of 546.57 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);oxolane;trinitrate is sourced from PubChem (CID 139130415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).