2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane

C13H20N8O20 — CID 19069850

IUPAC2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane
SMILESCC(COC(OCC(C)([N+](=O)[O-])[N+](=O)[O-])(OCC(C)([N+](=O)[O-])[N+](=O)[O-])OCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H20N8O20/c1-9(14(22)23,15(24)25)5-38-13(39-6-10(2,16(26)27)17(28)29,40-7-11(3,18(30)31)19(32)33)41-8-12(4,20(34)35)21(36)37/h5-8H2,1-4H3
InChIKeyAEQQIZJWLJPTDY-UHFFFAOYSA-N
MW608.34 g/mol
LogP-1.26
Rot. Bonds20

About 2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane

2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane (PubChem CID 19069850) has the molecular formula C13H20N8O20 and a molecular weight of 608.34 g/mol. Its IUPAC name is 2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane.

Molecular Properties

Compound Name2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane
PubChem CID19069850
Molecular FormulaC13H20N8O20
Molecular Weight608.34 g/mol
Exact Mass608.08
IUPAC Name2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane
SMILESCC(COC(OCC(C)([N+](=O)[O-])[N+](=O)[O-])(OCC(C)([N+](=O)[O-])[N+](=O)[O-])OCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H20N8O20/c1-9(14(22)23,15(24)25)5-38-13(39-6-10(2,16(26)27)17(28)29,40-7-11(3,18(30)31)19(32)33)41-8-12(4,20(34)35)21(36)37/h5-8H2,1-4H3
InChIKeyAEQQIZJWLJPTDY-UHFFFAOYSA-N
XLogP-1.26
TPSA382.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.34
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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

1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane
CID 102161092
2,2-dinitropropoxymethanethioic S-acid
CID 88732925
1-chlorosulfonyloxy-2,2-dinitropropane
CID 55280035
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane
CID 92840251
3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol
CID 90774867
tetrakis(nitromethoxy)methane
CID 58434412
1-(methoxymethoxy)-2-methyl-2-nitropropane
CID 21255699
2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane
CID 85256238
1,2-dimethoxyethane;2-methyl-2-nitropropane
CID 174683857
2,2-dimethylpropane trinitrate
CID 18674756
(2-methyl-2-nitropropyl) sulfite
CID 174843146

Frequently Asked Questions

What is the IUPAC name of 2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane?
The IUPAC name of 2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane (CID 19069850) is 2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane.
What is the SMILES notation for 2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane?
The canonical SMILES for 2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane is CC(COC(OCC(C)([N+](=O)[O-])[N+](=O)[O-])(OCC(C)([N+](=O)[O-])[N+](=O)[O-])OCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane?
The InChIKey is AEQQIZJWLJPTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N8O20/c1-9(14(22)23,15(24)25)5-38-13(39-6-10(2,16(26)27)17(28)29,40-7-11(3,18(30)31)19(32)33)41-8-12(4,20(34)35)21(36)37/h5-8H2,1-4H3.
What are the key properties of 2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane?
2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane has a molecular weight of 608.34 g/mol, XLogP of -1.26, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane is sourced from PubChem (CID 19069850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).