3,4-dinitrohexane

C6H12N2O4 — CID 15254205

IUPAC3,4-dinitrohexane
SMILESCCC(C(CC)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-3-5(7(9)10)6(4-2)8(11)12/h5-6H,3-4H2,1-2H3
InChIKeyBQLWHDVPNRTGRM-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.10
Rot. Bonds5

About 3,4-dinitrohexane

3,4-dinitrohexane (PubChem CID 15254205) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3,4-dinitrohexane.

Molecular Properties

Compound Name3,4-dinitrohexane
PubChem CID15254205
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name3,4-dinitrohexane
SMILESCCC(C(CC)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-3-5(7(9)10)6(4-2)8(11)12/h5-6H,3-4H2,1-2H3
InChIKeyBQLWHDVPNRTGRM-UHFFFAOYSA-N
XLogP1.10
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.10
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 3,4-dinitrohexane?
The IUPAC name of 3,4-dinitrohexane (CID 15254205) is 3,4-dinitrohexane.
What is the SMILES notation for 3,4-dinitrohexane?
The canonical SMILES for 3,4-dinitrohexane is CCC(C(CC)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3,4-dinitrohexane?
The InChIKey is BQLWHDVPNRTGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-3-5(7(9)10)6(4-2)8(11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-dinitrohexane?
3,4-dinitrohexane has a molecular weight of 176.17 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitrohexane is sourced from PubChem (CID 15254205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).