1,3-dinitrocyclohexane

C6H10N2O4 — CID 23319783

IUPAC1,3-dinitrocyclohexane
SMILESO=[N+]([O-])C1CCCC([N+](=O)[O-])C1
InChIInChI=1S/C6H10N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2
InChIKeyBFIIVLAODBYZJC-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.85
Rot. Bonds2

About 1,3-dinitrocyclohexane

1,3-dinitrocyclohexane (PubChem CID 23319783) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1,3-dinitrocyclohexane.

Molecular Properties

Compound Name1,3-dinitrocyclohexane
PubChem CID23319783
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Name1,3-dinitrocyclohexane
SMILESO=[N+]([O-])C1CCCC([N+](=O)[O-])C1
InChIInChI=1S/C6H10N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2
InChIKeyBFIIVLAODBYZJC-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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Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrocyclohexane?
The IUPAC name of 1,3-dinitrocyclohexane (CID 23319783) is 1,3-dinitrocyclohexane.
What is the SMILES notation for 1,3-dinitrocyclohexane?
The canonical SMILES for 1,3-dinitrocyclohexane is O=[N+]([O-])C1CCCC([N+](=O)[O-])C1.
What is the InChIKey of 1,3-dinitrocyclohexane?
The InChIKey is BFIIVLAODBYZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2.
What are the key properties of 1,3-dinitrocyclohexane?
1,3-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 1,3-dinitrocyclohexane is sourced from PubChem (CID 23319783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).