1-nitro-4-(3,5,6-trinitrohexyl)benzene

C12H14N4O8 — CID 57008185

IUPAC1-nitro-4-(3,5,6-trinitrohexyl)benzene
SMILESO=[N+]([O-])CC(CC(CCc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H14N4O8/c17-13(18)8-12(16(23)24)7-11(15(21)22)6-3-9-1-4-10(5-2-9)14(19)20/h1-2,4-5,11-12H,3,6-8H2
InChIKeyXZYKLMGUFGBJTD-UHFFFAOYSA-N
MW342.26 g/mol
LogP1.48
Rot. Bonds10

About 1-nitro-4-(3,5,6-trinitrohexyl)benzene

1-nitro-4-(3,5,6-trinitrohexyl)benzene (PubChem CID 57008185) has the molecular formula C12H14N4O8 and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-nitro-4-(3,5,6-trinitrohexyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(3,5,6-trinitrohexyl)benzene
PubChem CID57008185
Molecular FormulaC12H14N4O8
Molecular Weight342.26 g/mol
Exact Mass342.08
IUPAC Name1-nitro-4-(3,5,6-trinitrohexyl)benzene
SMILESO=[N+]([O-])CC(CC(CCc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H14N4O8/c17-13(18)8-12(16(23)24)7-11(15(21)22)6-3-9-1-4-10(5-2-9)14(19)20/h1-2,4-5,11-12H,3,6-8H2
InChIKeyXZYKLMGUFGBJTD-UHFFFAOYSA-N
XLogP1.48
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-(4-nitrophenyl)butane-1,2-diamine
CID 13050183
3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;1-nitro-4-propylbenzene
CID 123575523
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
1-(4-chloro-3-ethylpentyl)-4-nitrobenzene
CID 63459265
4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
3-(4-nitrophenyl)propanoate
CID 6923582
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
5-(4-nitrophenyl)pentanenitrile
CID 13350834

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(3,5,6-trinitrohexyl)benzene?
The IUPAC name of 1-nitro-4-(3,5,6-trinitrohexyl)benzene (CID 57008185) is 1-nitro-4-(3,5,6-trinitrohexyl)benzene.
What is the SMILES notation for 1-nitro-4-(3,5,6-trinitrohexyl)benzene?
The canonical SMILES for 1-nitro-4-(3,5,6-trinitrohexyl)benzene is O=[N+]([O-])CC(CC(CCc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-nitro-4-(3,5,6-trinitrohexyl)benzene?
The InChIKey is XZYKLMGUFGBJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O8/c17-13(18)8-12(16(23)24)7-11(15(21)22)6-3-9-1-4-10(5-2-9)14(19)20/h1-2,4-5,11-12H,3,6-8H2.
What are the key properties of 1-nitro-4-(3,5,6-trinitrohexyl)benzene?
1-nitro-4-(3,5,6-trinitrohexyl)benzene has a molecular weight of 342.26 g/mol, XLogP of 1.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(3,5,6-trinitrohexyl)benzene is sourced from PubChem (CID 57008185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).