1,2-dinitrohexane

C6H12N2O4 — CID 13130230

IUPAC1,2-dinitrohexane
SMILESCCCCC(C[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-2-3-4-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3
InChIKeyUHGHLRDJLWRFHC-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.10
Rot. Bonds6

About 1,2-dinitrohexane

1,2-dinitrohexane (PubChem CID 13130230) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1,2-dinitrohexane.

Molecular Properties

Compound Name1,2-dinitrohexane
PubChem CID13130230
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name1,2-dinitrohexane
SMILESCCCCC(C[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H12N2O4/c1-2-3-4-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3
InChIKeyUHGHLRDJLWRFHC-UHFFFAOYSA-N
XLogP1.10
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

5-nitrononadecane
CID 167528506
2-methyl-1-nitrohexane
CID 146882628
2-nitrohexan-1-ol
CID 21389445
6-nitrododecane
CID 11095997
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
1-nitroheptane;5-nitrononane;6-nitroundecane
CID 87201345
9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
CID 87201342
2-methyl-1-nitroheptan-3-ol
CID 22000500
4-nitrooctanenitrile
CID 15271599
2-nitrohexadecan-1-ol
CID 87201077
2-nitrohexadecane;4-nitrooctadecane;5-nitrotridecane
CID 87201243

Frequently Asked Questions

What is the IUPAC name of 1,2-dinitrohexane?
The IUPAC name of 1,2-dinitrohexane (CID 13130230) is 1,2-dinitrohexane.
What is the SMILES notation for 1,2-dinitrohexane?
The canonical SMILES for 1,2-dinitrohexane is CCCCC(C[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,2-dinitrohexane?
The InChIKey is UHGHLRDJLWRFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-2-3-4-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3.
What are the key properties of 1,2-dinitrohexane?
1,2-dinitrohexane has a molecular weight of 176.17 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitrohexane is sourced from PubChem (CID 13130230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).