(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate

C4H6N4O11 — CID 150295898

IUPAC(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate
SMILESCC(C)(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H6N4O11/c1-3(2,17-6(11)12)4(5(9)10,18-7(13)14)19-8(15)16/h1-2H3
InChIKeyGIONXVXQPJQEIM-UHFFFAOYSA-N
MW286.11 g/mol
LogP-0.68
Rot. Bonds8

About (2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate

(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate (PubChem CID 150295898) has the molecular formula C4H6N4O11 and a molecular weight of 286.11 g/mol. Its IUPAC name is (2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate.

Molecular Properties

Compound Name(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate
PubChem CID150295898
Molecular FormulaC4H6N4O11
Molecular Weight286.11 g/mol
Exact Mass286.00
IUPAC Name(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate
SMILESCC(C)(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H6N4O11/c1-3(2,17-6(11)12)4(5(9)10,18-7(13)14)19-8(15)16/h1-2H3
InChIKeyGIONXVXQPJQEIM-UHFFFAOYSA-N
XLogP-0.68
TPSA200.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.11
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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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1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine
CID 173008081
2,3,4-trimethylpentan-3-yl nitrate
CID 139910375
(1-amino-2-methyl-1-oxopropan-2-yl) nitrate
CID 89262322
1-fluoro-1-nitroethanol
CID 19069852
2,2-dimethylpropane trinitrate
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2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
[2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate
CID 54132866
(2-hydroxy-1,1-dinitrooxyethyl) nitrate
CID 14949879
2-methyl-2-nitropropanedioic acid
CID 88728190

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate?
The IUPAC name of (2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate (CID 150295898) is (2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate.
What is the SMILES notation for (2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate?
The canonical SMILES for (2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate is CC(C)(O[N+](=O)[O-])C(O[N+](=O)[O-])(O[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate?
The InChIKey is GIONXVXQPJQEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O11/c1-3(2,17-6(11)12)4(5(9)10,18-7(13)14)19-8(15)16/h1-2H3.
What are the key properties of (2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate?
(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate has a molecular weight of 286.11 g/mol, XLogP of -0.68, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate is sourced from PubChem (CID 150295898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).