3,5-dinitrocyclohexane-1,2-diol

C6H10N2O6 — CID 140689822

IUPAC3,5-dinitrocyclohexane-1,2-diol
SMILESO=[N+]([O-])C1CC(O)C(O)C([N+](=O)[O-])C1
InChIInChI=1S/C6H10N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h3-6,9-10H,1-2H2
InChIKeyZEMLGTSALRPWFP-UHFFFAOYSA-N
MW206.15 g/mol
LogP-1.21
Rot. Bonds2

About 3,5-dinitrocyclohexane-1,2-diol

3,5-dinitrocyclohexane-1,2-diol (PubChem CID 140689822) has the molecular formula C6H10N2O6 and a molecular weight of 206.15 g/mol. Its IUPAC name is 3,5-dinitrocyclohexane-1,2-diol.

Molecular Properties

Compound Name3,5-dinitrocyclohexane-1,2-diol
PubChem CID140689822
Molecular FormulaC6H10N2O6
Molecular Weight206.15 g/mol
Exact Mass206.05
IUPAC Name3,5-dinitrocyclohexane-1,2-diol
SMILESO=[N+]([O-])C1CC(O)C(O)C([N+](=O)[O-])C1
InChIInChI=1S/C6H10N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h3-6,9-10H,1-2H2
InChIKeyZEMLGTSALRPWFP-UHFFFAOYSA-N
XLogP-1.21
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-1.21
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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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitrocyclohexane-1,2-diol?
The IUPAC name of 3,5-dinitrocyclohexane-1,2-diol (CID 140689822) is 3,5-dinitrocyclohexane-1,2-diol.
What is the SMILES notation for 3,5-dinitrocyclohexane-1,2-diol?
The canonical SMILES for 3,5-dinitrocyclohexane-1,2-diol is O=[N+]([O-])C1CC(O)C(O)C([N+](=O)[O-])C1.
What is the InChIKey of 3,5-dinitrocyclohexane-1,2-diol?
The InChIKey is ZEMLGTSALRPWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h3-6,9-10H,1-2H2.
What are the key properties of 3,5-dinitrocyclohexane-1,2-diol?
3,5-dinitrocyclohexane-1,2-diol has a molecular weight of 206.15 g/mol, XLogP of -1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrocyclohexane-1,2-diol is sourced from PubChem (CID 140689822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).