1,2-dinitrocyclohexane

C6H10N2O4 — CID 19756713

IUPAC1,2-dinitrocyclohexane
SMILESO=[N+]([O-])C1CCCCC1[N+](=O)[O-]
InChIInChI=1S/C6H10N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2
InChIKeyHRJHFRXVXJFQFD-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.85
Rot. Bonds2

About 1,2-dinitrocyclohexane

1,2-dinitrocyclohexane (PubChem CID 19756713) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1,2-dinitrocyclohexane.

Molecular Properties

Compound Name1,2-dinitrocyclohexane
PubChem CID19756713
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Name1,2-dinitrocyclohexane
SMILESO=[N+]([O-])C1CCCCC1[N+](=O)[O-]
InChIInChI=1S/C6H10N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2
InChIKeyHRJHFRXVXJFQFD-UHFFFAOYSA-N
XLogP0.85
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Nitrocyclohexane
CID 14285
1,2-Dinitrosocyclohexane
CID 13116335
1,3,5-Trinitrocyclohexane
CID 4228348
2-Nitronitrosocyclohexane
CID 13262572
1,4-Dinitrocyclohexane
CID 15047133
1,3-Dinitrocyclohexane
CID 23319783
Lithium 2-nitrocyclohexan-1-ide
CID 78061454
3,4-Dinitrohexane
CID 15254205
2,5-Dinitrohexane
CID 14494182
Trinitrocyclo hexane
CID 129642497
5-Trinitrocyclohexane
CID 129803338
1,2-Dinitrohexane
CID 13130230

Frequently Asked Questions

What is the IUPAC name of 1,2-dinitrocyclohexane?
The IUPAC name of 1,2-dinitrocyclohexane (CID 19756713) is 1,2-dinitrocyclohexane.
What is the SMILES notation for 1,2-dinitrocyclohexane?
The canonical SMILES for 1,2-dinitrocyclohexane is O=[N+]([O-])C1CCCCC1[N+](=O)[O-].
What is the InChIKey of 1,2-dinitrocyclohexane?
The InChIKey is HRJHFRXVXJFQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2.
What are the key properties of 1,2-dinitrocyclohexane?
1,2-dinitrocyclohexane has a molecular weight of 174.16 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitrocyclohexane is sourced from PubChem (CID 19756713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).