1,1,6,6-tetranitrohexane

C6H10N4O8 — CID 119097401

IUPAC1,1,6,6-tetranitrohexane
SMILESO=[N+]([O-])C(CCCCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H10N4O8/c11-7(12)5(8(13)14)3-1-2-4-6(9(15)16)10(17)18/h5-6H,1-4H2
InChIKeySPGGLSVQPIGQBA-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.31
Rot. Bonds9

About 1,1,6,6-tetranitrohexane

1,1,6,6-tetranitrohexane (PubChem CID 119097401) has the molecular formula C6H10N4O8 and a molecular weight of 266.17 g/mol. Its IUPAC name is 1,1,6,6-tetranitrohexane.

Molecular Properties

Compound Name1,1,6,6-tetranitrohexane
PubChem CID119097401
Molecular FormulaC6H10N4O8
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name1,1,6,6-tetranitrohexane
SMILESO=[N+]([O-])C(CCCCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H10N4O8/c11-7(12)5(8(13)14)3-1-2-4-6(9(15)16)10(17)18/h5-6H,1-4H2
InChIKeySPGGLSVQPIGQBA-UHFFFAOYSA-N
XLogP0.31
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 173217833
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sodium;2,2-dinitroethanol;hydride
CID 173440263
2,7-diiodo-1,8-dinitrooctane
CID 71391735
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
6-nitrododecane
CID 11095997
1-[2-(4,4-dinitrobutyl)-3,4-dimethylphenyl]ethanone
CID 90311204
N,N-dimethyl-2,2-dinitroethanamine
CID 15751539
2-nitropentadecane
CID 87201105
5-nitrononadecane
CID 167528506

Frequently Asked Questions

What is the IUPAC name of 1,1,6,6-tetranitrohexane?
The IUPAC name of 1,1,6,6-tetranitrohexane (CID 119097401) is 1,1,6,6-tetranitrohexane.
What is the SMILES notation for 1,1,6,6-tetranitrohexane?
The canonical SMILES for 1,1,6,6-tetranitrohexane is O=[N+]([O-])C(CCCCC([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,1,6,6-tetranitrohexane?
The InChIKey is SPGGLSVQPIGQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O8/c11-7(12)5(8(13)14)3-1-2-4-6(9(15)16)10(17)18/h5-6H,1-4H2.
What are the key properties of 1,1,6,6-tetranitrohexane?
1,1,6,6-tetranitrohexane has a molecular weight of 266.17 g/mol, XLogP of 0.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,6,6-tetranitrohexane is sourced from PubChem (CID 119097401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).