2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)

C6H17N3O13 — CID 159556185

IUPAC2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)
SMILESO=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCC(CO)(CO)CO
InChIInChI=1S/C6H14O4.3HNO3/c7-2-1-6(3-8,4-9)5-10;3*2-1(3)4/h7-10H,1-5H2;3*(H,2,3,4)
InChIKeyMGADMIIWBOQCQK-UHFFFAOYSA-N
MW339.21 g/mol
LogP-2.71
Rot. Bonds5

About 2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)

2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid) (PubChem CID 159556185) has the molecular formula C6H17N3O13 and a molecular weight of 339.21 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)
PubChem CID159556185
Molecular FormulaC6H17N3O13
Molecular Weight339.21 g/mol
Exact Mass339.08
IUPAC Name2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)
SMILESO=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCC(CO)(CO)CO
InChIInChI=1S/C6H14O4.3HNO3/c7-2-1-6(3-8,4-9)5-10;3*2-1(3)4/h7-10H,1-5H2;3*(H,2,3,4)
InChIKeyMGADMIIWBOQCQK-UHFFFAOYSA-N
XLogP-2.71
TPSA271.03 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.21
LogP ≤ 5-2.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
CID 88530436
2,2-dinitrohexane-1,6-diol;bis(nitric acid)
CID 88697846
tricalcium;hydride;nitric acid
CID 173351072
2-aminoethanol;bis(nitric acid)
CID 22257240
2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate
CID 23002731
[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
CID 91131370
3,3-dimethyl-4-nitropentan-1-ol
CID 118212610
2-(hydroxymethyl)butane-1,4-diol;nitric acid
CID 87107747
calcium;hydride;bis(nitric acid);hydrochloride
CID 173046786
calcium;magnesium;hydride;bis(nitric acid)
CID 173141921
calcium;azane;bis(nitric acid);dinitrate
CID 173116154
2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid) (CID 159556185) is 2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid) is O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)?
The InChIKey is MGADMIIWBOQCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4.3HNO3/c7-2-1-6(3-8,4-9)5-10;3*2-1(3)4/h7-10H,1-5H2;3*(H,2,3,4).
What are the key properties of 2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)?
2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid) has a molecular weight of 339.21 g/mol, XLogP of -2.71, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid) is sourced from PubChem (CID 159556185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).