2,2-dimethylpropane trinitrate

C5H12N3O9-3 — CID 18674756

IUPAC2,2-dimethylpropane trinitrate
SMILESCC(C)(C)C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C5H12.3NO3/c1-5(2,3)4;3*2-1(3)4/h1-4H3;;;/q;3*-1
InChIKeyTZNHXRYAUWVEQN-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.34
Rot. Bonds

About 2,2-dimethylpropane trinitrate

2,2-dimethylpropane trinitrate (PubChem CID 18674756) has the molecular formula C5H12N3O9-3 and a molecular weight of 258.16 g/mol. Its IUPAC name is 2,2-dimethylpropane trinitrate.

Molecular Properties

Compound Name2,2-dimethylpropane trinitrate
PubChem CID18674756
Molecular FormulaC5H12N3O9-3
Molecular Weight258.16 g/mol
Exact Mass258.06
IUPAC Name2,2-dimethylpropane trinitrate
SMILESCC(C)(C)C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C5H12.3NO3/c1-5(2,3)4;3*2-1(3)4/h1-4H3;;;/q;3*-1
InChIKeyTZNHXRYAUWVEQN-UHFFFAOYSA-N
XLogP1.34
TPSA198.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2,2-dimethylpropane trinitrate?
The IUPAC name of 2,2-dimethylpropane trinitrate (CID 18674756) is 2,2-dimethylpropane trinitrate.
What is the SMILES notation for 2,2-dimethylpropane trinitrate?
The canonical SMILES for 2,2-dimethylpropane trinitrate is CC(C)(C)C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].
What is the InChIKey of 2,2-dimethylpropane trinitrate?
The InChIKey is TZNHXRYAUWVEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.3NO3/c1-5(2,3)4;3*2-1(3)4/h1-4H3;;;/q;3*-1.
What are the key properties of 2,2-dimethylpropane trinitrate?
2,2-dimethylpropane trinitrate has a molecular weight of 258.16 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane trinitrate is sourced from PubChem (CID 18674756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).