2,2-dinitrohexane-1,6-diol;bis(nitric acid)

C6H14N4O12 — CID 88697846

IUPAC2,2-dinitrohexane-1,6-diol;bis(nitric acid)
SMILESO=[N+]([O-])C(CO)(CCCCO)[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C6H12N2O6.2HNO3/c9-4-2-1-3-6(5-10,7(11)12)8(13)14;2*2-1(3)4/h9-10H,1-5H2;2*(H,2,3,4)
InChIKeyKYZXWCYBKGKKTR-UHFFFAOYSA-N
MW334.19 g/mol
LogP-1.30
Rot. Bonds7

About 2,2-dinitrohexane-1,6-diol;bis(nitric acid)

2,2-dinitrohexane-1,6-diol;bis(nitric acid) (PubChem CID 88697846) has the molecular formula C6H14N4O12 and a molecular weight of 334.19 g/mol. Its IUPAC name is 2,2-dinitrohexane-1,6-diol;bis(nitric acid).

Molecular Properties

Compound Name2,2-dinitrohexane-1,6-diol;bis(nitric acid)
PubChem CID88697846
Molecular FormulaC6H14N4O12
Molecular Weight334.19 g/mol
Exact Mass334.06
IUPAC Name2,2-dinitrohexane-1,6-diol;bis(nitric acid)
SMILESO=[N+]([O-])C(CO)(CCCCO)[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C6H12N2O6.2HNO3/c9-4-2-1-3-6(5-10,7(11)12)8(13)14;2*2-1(3)4/h9-10H,1-5H2;2*(H,2,3,4)
InChIKeyKYZXWCYBKGKKTR-UHFFFAOYSA-N
XLogP-1.30
TPSA253.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2,2-dinitrohexane-1,6-diol;bis(nitric acid)?
The IUPAC name of 2,2-dinitrohexane-1,6-diol;bis(nitric acid) (CID 88697846) is 2,2-dinitrohexane-1,6-diol;bis(nitric acid).
What is the SMILES notation for 2,2-dinitrohexane-1,6-diol;bis(nitric acid)?
The canonical SMILES for 2,2-dinitrohexane-1,6-diol;bis(nitric acid) is O=[N+]([O-])C(CO)(CCCCO)[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of 2,2-dinitrohexane-1,6-diol;bis(nitric acid)?
The InChIKey is KYZXWCYBKGKKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6.2HNO3/c9-4-2-1-3-6(5-10,7(11)12)8(13)14;2*2-1(3)4/h9-10H,1-5H2;2*(H,2,3,4).
What are the key properties of 2,2-dinitrohexane-1,6-diol;bis(nitric acid)?
2,2-dinitrohexane-1,6-diol;bis(nitric acid) has a molecular weight of 334.19 g/mol, XLogP of -1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dinitrohexane-1,6-diol;bis(nitric acid) is sourced from PubChem (CID 88697846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).