1,1,4-trinitrooxybutyl nitrate

C4H6N4O12 — CID 18541946

IUPAC1,1,4-trinitrooxybutyl nitrate
SMILESO=[N+]([O-])OCCCC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H6N4O12/c9-5(10)17-3-1-2-4(18-6(11)12,19-7(13)14)20-8(15)16/h1-3H2
InChIKeyITHZYCASVAWTIY-UHFFFAOYSA-N
MW302.11 g/mol
LogP-0.75
Rot. Bonds11

About 1,1,4-trinitrooxybutyl nitrate

1,1,4-trinitrooxybutyl nitrate (PubChem CID 18541946) has the molecular formula C4H6N4O12 and a molecular weight of 302.11 g/mol. Its IUPAC name is 1,1,4-trinitrooxybutyl nitrate.

Molecular Properties

Compound Name1,1,4-trinitrooxybutyl nitrate
PubChem CID18541946
Molecular FormulaC4H6N4O12
Molecular Weight302.11 g/mol
Exact Mass302.00
IUPAC Name1,1,4-trinitrooxybutyl nitrate
SMILESO=[N+]([O-])OCCCC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H6N4O12/c9-5(10)17-3-1-2-4(18-6(11)12,19-7(13)14)20-8(15)16/h1-3H2
InChIKeyITHZYCASVAWTIY-UHFFFAOYSA-N
XLogP-0.75
TPSA209.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.11
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

6,6-dimethylheptyl nitrate
CID 58979754
(4-carbamoyl-4-ethylhexyl) nitrate
CID 87323993
2-methylbutan-2-yl nitrate;pentyl nitrate
CID 174452013
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
(2-hydroxy-1,1-dinitrooxyethyl) nitrate
CID 14949879
8-hydroxyoctyl nitrate
CID 146450783
(3-methyl-1-nitrooxyhexan-3-yl) nitrate
CID 122197527
3-aminopropyl nitrate;nitric acid
CID 22014591
6-methoxyhexyl nitrate
CID 25193534
phosphane;tetradecyl nitrate
CID 174825024
(10,10-dimethyl-5-oxoundecyl) nitrate
CID 58859462
5-nitrooxypentyl formate
CID 142971744

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trinitrooxybutyl nitrate?
The IUPAC name of 1,1,4-trinitrooxybutyl nitrate (CID 18541946) is 1,1,4-trinitrooxybutyl nitrate.
What is the SMILES notation for 1,1,4-trinitrooxybutyl nitrate?
The canonical SMILES for 1,1,4-trinitrooxybutyl nitrate is O=[N+]([O-])OCCCC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,1,4-trinitrooxybutyl nitrate?
The InChIKey is ITHZYCASVAWTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O12/c9-5(10)17-3-1-2-4(18-6(11)12,19-7(13)14)20-8(15)16/h1-3H2.
What are the key properties of 1,1,4-trinitrooxybutyl nitrate?
1,1,4-trinitrooxybutyl nitrate has a molecular weight of 302.11 g/mol, XLogP of -0.75, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trinitrooxybutyl nitrate is sourced from PubChem (CID 18541946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).