2,2,5,5-tetranitrohexane-1,6-diol

C6H10N4O10 — CID 4197212

IUPAC2,2,5,5-tetranitrohexane-1,6-diol
SMILESO=[N+]([O-])C(CO)(CCC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H10N4O10/c11-3-5(7(13)14,8(15)16)1-2-6(4-12,9(17)18)10(19)20/h11-12H,1-4H2
InChIKeyHZRYMASSDDURDC-UHFFFAOYSA-N
MW298.16 g/mol
LogP-1.75
Rot. Bonds9

About 2,2,5,5-tetranitrohexane-1,6-diol

2,2,5,5-tetranitrohexane-1,6-diol (PubChem CID 4197212) has the molecular formula C6H10N4O10 and a molecular weight of 298.16 g/mol. Its IUPAC name is 2,2,5,5-tetranitrohexane-1,6-diol.

Molecular Properties

Compound Name2,2,5,5-tetranitrohexane-1,6-diol
PubChem CID4197212
Molecular FormulaC6H10N4O10
Molecular Weight298.16 g/mol
Exact Mass298.04
IUPAC Name2,2,5,5-tetranitrohexane-1,6-diol
SMILESO=[N+]([O-])C(CO)(CCC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H10N4O10/c11-3-5(7(13)14,8(15)16)1-2-6(4-12,9(17)18)10(19)20/h11-12H,1-4H2
InChIKeyHZRYMASSDDURDC-UHFFFAOYSA-N
XLogP-1.75
TPSA213.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dinitrohexane-1,6-diol;bis(nitric acid)
CID 88697846
5-fluoro-2,2,5,5-tetranitropentane-1,4-diol
CID 57256619
CID 174619786
CID 174619786
2-fluoro-2-nitropropane-1,3-diol
CID 12683274
3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol
CID 90774867
2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)
CID 159556185
ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174743250
2-nitro-2-pentylheptan-1-ol
CID 87201094
(2-hydroxy-1,1-dinitrooxyethyl) nitrate
CID 14949879
(1,3-dihydroxy-2-nitropropan-2-yl)-[[4-[[4-[[(1,3-dihydroxy-2-nitropropan-2-yl)-oxoazaniumyl]amino]-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]amino]-oxoazanium
CID 100626261
2-bromo-2-nitropropane-1,1,3-triol
CID 54444419
2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
CID 14071414

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetranitrohexane-1,6-diol?
The IUPAC name of 2,2,5,5-tetranitrohexane-1,6-diol (CID 4197212) is 2,2,5,5-tetranitrohexane-1,6-diol.
What is the SMILES notation for 2,2,5,5-tetranitrohexane-1,6-diol?
The canonical SMILES for 2,2,5,5-tetranitrohexane-1,6-diol is O=[N+]([O-])C(CO)(CCC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2,5,5-tetranitrohexane-1,6-diol?
The InChIKey is HZRYMASSDDURDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O10/c11-3-5(7(13)14,8(15)16)1-2-6(4-12,9(17)18)10(19)20/h11-12H,1-4H2.
What are the key properties of 2,2,5,5-tetranitrohexane-1,6-diol?
2,2,5,5-tetranitrohexane-1,6-diol has a molecular weight of 298.16 g/mol, XLogP of -1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetranitrohexane-1,6-diol is sourced from PubChem (CID 4197212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).