(2S,5R)-2,5-dinitrohexane-1,6-diol

C6H12N2O6 — CID 92543376

IUPAC(2S,5R)-2,5-dinitrohexane-1,6-diol
SMILESO=[N+]([O-])[C@H](CO)CC[C@H](CO)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O6/c9-3-5(7(11)12)1-2-6(4-10)8(13)14/h5-6,9-10H,1-4H2/t5-,6+
InChIKeyDTJWQPZKFAIYFF-OLQVQODUSA-N
MW208.17 g/mol
LogP-0.96
Rot. Bonds7

About (2S,5R)-2,5-dinitrohexane-1,6-diol

(2S,5R)-2,5-dinitrohexane-1,6-diol (PubChem CID 92543376) has the molecular formula C6H12N2O6 and a molecular weight of 208.17 g/mol. Its IUPAC name is (2S,5R)-2,5-dinitrohexane-1,6-diol.

Molecular Properties

Compound Name(2S,5R)-2,5-dinitrohexane-1,6-diol
PubChem CID92543376
Molecular FormulaC6H12N2O6
Molecular Weight208.17 g/mol
Exact Mass208.07
IUPAC Name(2S,5R)-2,5-dinitrohexane-1,6-diol
SMILESO=[N+]([O-])[C@H](CO)CC[C@H](CO)[N+](=O)[O-]
InChIInChI=1S/C6H12N2O6/c9-3-5(7(11)12)1-2-6(4-10)8(13)14/h5-6,9-10H,1-4H2/t5-,6+
InChIKeyDTJWQPZKFAIYFF-OLQVQODUSA-N
XLogP-0.96
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-nitrohexan-1-ol
CID 21389445
2,6-dinitrohexan-1-ol
CID 119097327
2-nitrobutan-1-ol
CID 11864
2-nitrohexadecan-1-ol
CID 87201077
platinum;2,5,8,11-tetraaminododecane-1,12-diol;dinitrate
CID 133065575
sodium;2,2-dinitroethanol;hydride
CID 173440263
2-hexyl-2-nitropropane-1,3-diol;2-nitropentan-1-ol
CID 87201338
2-(hydroxymethyl)butane-1,4-diol;nitric acid
CID 87107747
1,7-Heptanedisulfonic acid, 1,7-dihydroxy-4-nitro-, sodium salt (1:2)
CID 87365098
3-nitrohexane-1,5-diol
CID 88529002
(2R)-2-bromo-2-nitroethanol
CID 76972500
sodium;propane-1,2-diol;nitrate
CID 174898627

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-dinitrohexane-1,6-diol?
The IUPAC name of (2S,5R)-2,5-dinitrohexane-1,6-diol (CID 92543376) is (2S,5R)-2,5-dinitrohexane-1,6-diol.
What is the SMILES notation for (2S,5R)-2,5-dinitrohexane-1,6-diol?
The canonical SMILES for (2S,5R)-2,5-dinitrohexane-1,6-diol is O=[N+]([O-])[C@H](CO)CC[C@H](CO)[N+](=O)[O-].
What is the InChIKey of (2S,5R)-2,5-dinitrohexane-1,6-diol?
The InChIKey is DTJWQPZKFAIYFF-OLQVQODUSA-N. The full InChI is InChI=1S/C6H12N2O6/c9-3-5(7(11)12)1-2-6(4-10)8(13)14/h5-6,9-10H,1-4H2/t5-,6+.
What are the key properties of (2S,5R)-2,5-dinitrohexane-1,6-diol?
(2S,5R)-2,5-dinitrohexane-1,6-diol has a molecular weight of 208.17 g/mol, XLogP of -0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-dinitrohexane-1,6-diol is sourced from PubChem (CID 92543376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).