2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate

C6H14N3O12-3 — CID 23002731

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate
SMILESCCC(CO)(CO)CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C6H14O3.3NO3/c1-2-6(3-7,4-8)5-9;3*2-1(3)4/h7-9H,2-5H2,1H3;;;/q;3*-1
InChIKeyWFEQIERLYRVHOQ-UHFFFAOYSA-N
MW320.19 g/mol
LogP-1.36
Rot. Bonds4

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate

2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate (PubChem CID 23002731) has the molecular formula C6H14N3O12-3 and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate
PubChem CID23002731
Molecular FormulaC6H14N3O12-3
Molecular Weight320.19 g/mol
Exact Mass320.06
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate
SMILESCCC(CO)(CO)CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C6H14O3.3NO3/c1-2-6(3-7,4-8)5-9;3*2-1(3)4/h7-9H,2-5H2,1H3;;;/q;3*-1
InChIKeyWFEQIERLYRVHOQ-UHFFFAOYSA-N
XLogP-1.36
TPSA259.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.19
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
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

alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
CID 87987203
CID 87987203
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 159069506
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 87346314
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;methylphosphonic acid
CID 89315364
azanium;ethanol;nitrate
CID 172727764
2,4-diethyl-2,4-bis(hydroxymethyl)pentane-1,5-diol
CID 11644235
azanium;2,2-diethylbutan-1-ol;hydroxide
CID 161381888
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate (CID 23002731) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate is CCC(CO)(CO)CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate?
The InChIKey is WFEQIERLYRVHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.3NO3/c1-2-6(3-7,4-8)5-9;3*2-1(3)4/h7-9H,2-5H2,1H3;;;/q;3*-1.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate has a molecular weight of 320.19 g/mol, XLogP of -1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate is sourced from PubChem (CID 23002731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).