[2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate

C12H24N2O5 — CID 54132866

IUPAC[2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate
SMILESCC(C)(C)CC(C[N+](=O)[O-])(CC(C)(C)C)O[N+](=O)[O-]
InChIInChI=1S/C12H24N2O5/c1-10(2,3)7-12(9-13(15)16,19-14(17)18)8-11(4,5)6/h7-9H2,1-6H3
InChIKeyNVOVFPHGBWNSBB-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.08
Rot. Bonds6

About [2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate

[2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate (PubChem CID 54132866) has the molecular formula C12H24N2O5 and a molecular weight of 276.33 g/mol. Its IUPAC name is [2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate.

Molecular Properties

Compound Name[2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate
PubChem CID54132866
Molecular FormulaC12H24N2O5
Molecular Weight276.33 g/mol
Exact Mass276.17
IUPAC Name[2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate
SMILESCC(C)(C)CC(C[N+](=O)[O-])(CC(C)(C)C)O[N+](=O)[O-]
InChIInChI=1S/C12H24N2O5/c1-10(2,3)7-12(9-13(15)16,19-14(17)18)8-11(4,5)6/h7-9H2,1-6H3
InChIKeyNVOVFPHGBWNSBB-UHFFFAOYSA-N
XLogP3.08
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane
CID 54222441
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
CID 22000470
2,3,4-trimethylpentan-3-yl nitrate
CID 139910375
1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine
CID 173008081
tert-butyl nitrate;nitrous acid
CID 175200282
2-chloro-2-fluoro-1-nitropropane
CID 12921665
2,3,3,4,4-pentamethylpentan-2-yl nitrate
CID 18714864
bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium
CID 88847168
(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate
CID 150295898
(1-amino-2-methyl-1-oxopropan-2-yl) nitrate
CID 89262322
(2-hydroxy-1,1-dinitrooxyethyl) nitrate
CID 14949879
2-methyl-3-(nitromethyl)but-3-en-2-ol
CID 57356142

Frequently Asked Questions

What is the IUPAC name of [2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate?
The IUPAC name of [2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate (CID 54132866) is [2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate.
What is the SMILES notation for [2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate?
The canonical SMILES for [2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate is CC(C)(C)CC(C[N+](=O)[O-])(CC(C)(C)C)O[N+](=O)[O-].
What is the InChIKey of [2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate?
The InChIKey is NVOVFPHGBWNSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5/c1-10(2,3)7-12(9-13(15)16,19-14(17)18)8-11(4,5)6/h7-9H2,1-6H3.
What are the key properties of [2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate?
[2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate has a molecular weight of 276.33 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate is sourced from PubChem (CID 54132866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).