dibutoxy(oxo)azanium;2-methyl-2-nitropropane

C12H27N2O5+ — CID 87328716

IUPACdibutoxy(oxo)azanium;2-methyl-2-nitropropane
SMILESCC(C)(C)[N+](=O)[O-].CCCCO[N+](=O)OCCCC
InChIInChI=1S/C8H18NO3.C4H9NO2/c1-3-5-7-11-9(10)12-8-6-4-2;1-4(2,3)5(6)7/h3-8H2,1-2H3;1-3H3/q+1;
InChIKeyHRQMTCVSRMXFFE-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.29
Rot. Bonds8

About dibutoxy(oxo)azanium;2-methyl-2-nitropropane

dibutoxy(oxo)azanium;2-methyl-2-nitropropane (PubChem CID 87328716) has the molecular formula C12H27N2O5+ and a molecular weight of 279.36 g/mol. Its IUPAC name is dibutoxy(oxo)azanium;2-methyl-2-nitropropane.

Molecular Properties

Compound Namedibutoxy(oxo)azanium;2-methyl-2-nitropropane
PubChem CID87328716
Molecular FormulaC12H27N2O5+
Molecular Weight279.36 g/mol
Exact Mass279.19
IUPAC Namedibutoxy(oxo)azanium;2-methyl-2-nitropropane
SMILESCC(C)(C)[N+](=O)[O-].CCCCO[N+](=O)OCCCC
InChIInChI=1S/C8H18NO3.C4H9NO2/c1-3-5-7-11-9(10)12-8-6-4-2;1-4(2,3)5(6)7/h3-8H2,1-2H3;1-3H3/q+1;
InChIKeyHRQMTCVSRMXFFE-UHFFFAOYSA-N
XLogP3.29
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

dihexadecoxy(oxo)azanium
CID 56986039
dioctadecoxy(oxo)azanium
CID 57022761
phosphane;tetradecyl nitrate
CID 174825024
2-methylbutan-2-yl nitrate;pentyl nitrate
CID 174452013
1-(nitromethoxy)butane
CID 123841450
(2-methyl-2-nitrooctadecyl) nitrate
CID 54384772
butoxy(tert-butyl)phosphinic acid
CID 15271226
2-hydroxyethoxy-oxo-propoxyazanium
CID 87233814
bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium
CID 88847168
6,6-dimethylheptyl nitrate
CID 58979754
butoxy-oxido-propan-2-yliminoazanium
CID 20845327
3-(2-methyl-1-oxopentan-2-yl)oxypropyl nitrate
CID 166762613

Frequently Asked Questions

What is the IUPAC name of dibutoxy(oxo)azanium;2-methyl-2-nitropropane?
The IUPAC name of dibutoxy(oxo)azanium;2-methyl-2-nitropropane (CID 87328716) is dibutoxy(oxo)azanium;2-methyl-2-nitropropane.
What is the SMILES notation for dibutoxy(oxo)azanium;2-methyl-2-nitropropane?
The canonical SMILES for dibutoxy(oxo)azanium;2-methyl-2-nitropropane is CC(C)(C)[N+](=O)[O-].CCCCO[N+](=O)OCCCC.
What is the InChIKey of dibutoxy(oxo)azanium;2-methyl-2-nitropropane?
The InChIKey is HRQMTCVSRMXFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO3.C4H9NO2/c1-3-5-7-11-9(10)12-8-6-4-2;1-4(2,3)5(6)7/h3-8H2,1-2H3;1-3H3/q+1;.
What are the key properties of dibutoxy(oxo)azanium;2-methyl-2-nitropropane?
dibutoxy(oxo)azanium;2-methyl-2-nitropropane has a molecular weight of 279.36 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxy(oxo)azanium;2-methyl-2-nitropropane is sourced from PubChem (CID 87328716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).