1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane

C7H12N4O11 — CID 102161092

IUPAC1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane
SMILESCC(COCOCOC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H12N4O11/c1-6(8(12)13,9(14)15)3-20-4-21-5-22-7(2,10(16)17)11(18)19/h3-5H2,1-2H3
InChIKeyVWOXHTDMZIWZRL-UHFFFAOYSA-N
MW328.19 g/mol
LogP-0.55
Rot. Bonds11

About 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane

1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane (PubChem CID 102161092) has the molecular formula C7H12N4O11 and a molecular weight of 328.19 g/mol. Its IUPAC name is 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane.

Molecular Properties

Compound Name1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane
PubChem CID102161092
Molecular FormulaC7H12N4O11
Molecular Weight328.19 g/mol
Exact Mass328.05
IUPAC Name1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane
SMILESCC(COCOCOC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H12N4O11/c1-6(8(12)13,9(14)15)3-20-4-21-5-22-7(2,10(16)17)11(18)19/h3-5H2,1-2H3
InChIKeyVWOXHTDMZIWZRL-UHFFFAOYSA-N
XLogP-0.55
TPSA200.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.19
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane
CID 19069850
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
1-(methoxymethoxy)-2-methyl-2-nitropropane
CID 21255699
1-chlorosulfonyloxy-2,2-dinitropropane
CID 55280035
2,2-dinitropropoxymethanethioic S-acid
CID 88732925
3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol
CID 90774867
2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane
CID 85256238
(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane
CID 92840251
2-(ethoxymethoxymethoxymethoxy)-2-methylpropane
CID 88544063
1,2-dimethoxyethane;2-methyl-2-nitropropane
CID 174683857
(Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine
CID 5462745
2,2-dimethylpropane trinitrate
CID 18674756

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane?
The IUPAC name of 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane (CID 102161092) is 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane.
What is the SMILES notation for 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane?
The canonical SMILES for 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane is CC(COCOCOC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane?
The InChIKey is VWOXHTDMZIWZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O11/c1-6(8(12)13,9(14)15)3-20-4-21-5-22-7(2,10(16)17)11(18)19/h3-5H2,1-2H3.
What are the key properties of 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane?
1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane has a molecular weight of 328.19 g/mol, XLogP of -0.55, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane is sourced from PubChem (CID 102161092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).