1,4-dinitrosohexane

C6H12N2O2 — CID 91464170

IUPAC1,4-dinitrosohexane
SMILESCCC(CCCN=O)N=O
InChIInChI=1S/C6H12N2O2/c1-2-6(8-10)4-3-5-7-9/h6H,2-5H2,1H3
InChIKeySJTAICVYGSZSCY-UHFFFAOYSA-N
MW144.17 g/mol
LogP2.08
Rot. Bonds6

About 1,4-dinitrosohexane

1,4-dinitrosohexane (PubChem CID 91464170) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1,4-dinitrosohexane.

Molecular Properties

Compound Name1,4-dinitrosohexane
PubChem CID91464170
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name1,4-dinitrosohexane
SMILESCCC(CCCN=O)N=O
InChIInChI=1S/C6H12N2O2/c1-2-6(8-10)4-3-5-7-9/h6H,2-5H2,1H3
InChIKeySJTAICVYGSZSCY-UHFFFAOYSA-N
XLogP2.08
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dinitrosohexane?
The IUPAC name of 1,4-dinitrosohexane (CID 91464170) is 1,4-dinitrosohexane.
What is the SMILES notation for 1,4-dinitrosohexane?
The canonical SMILES for 1,4-dinitrosohexane is CCC(CCCN=O)N=O.
What is the InChIKey of 1,4-dinitrosohexane?
The InChIKey is SJTAICVYGSZSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-2-6(8-10)4-3-5-7-9/h6H,2-5H2,1H3.
What are the key properties of 1,4-dinitrosohexane?
1,4-dinitrosohexane has a molecular weight of 144.17 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitrosohexane is sourced from PubChem (CID 91464170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).