2,5-dinitrohexane

C6H12N2O4 — CID 14494182

IUPAC2,5-dinitrohexane
SMILESCC(CCC(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-5(7(9)10)3-4-6(2)8(11)12/h5-6H,3-4H2,1-2H3
InChIKeyHBNMAMKECWRSTP-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.10
Rot. Bonds5

About 2,5-dinitrohexane

2,5-dinitrohexane (PubChem CID 14494182) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2,5-dinitrohexane.

Molecular Properties

Compound Name2,5-dinitrohexane
PubChem CID14494182
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name2,5-dinitrohexane
SMILESCC(CCC(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-5(7(9)10)3-4-6(2)8(11)12/h5-6H,3-4H2,1-2H3
InChIKeyHBNMAMKECWRSTP-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 2,5-dinitrohexane?
The IUPAC name of 2,5-dinitrohexane (CID 14494182) is 2,5-dinitrohexane.
What is the SMILES notation for 2,5-dinitrohexane?
The canonical SMILES for 2,5-dinitrohexane is CC(CCC(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,5-dinitrohexane?
The InChIKey is HBNMAMKECWRSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-5(7(9)10)3-4-6(2)8(11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,5-dinitrohexane?
2,5-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 2,5-dinitrohexane is sourced from PubChem (CID 14494182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).