2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate

C8H7N9O22 — CID 21412081

IUPAC2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate
SMILESO=C(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H7N9O22/c18-4(37-1-6(9(19)20,10(21)22)11(23)24)5(38-2-7(12(25)26,13(27)28)14(29)30)39-3-8(15(31)32,16(33)34)17(35)36/h5H,1-3H2
InChIKeyRXMINRGOXQXHRY-UHFFFAOYSA-N
MW581.18 g/mol
LogP-3.66
Rot. Bonds18

About 2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate

2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate (PubChem CID 21412081) has the molecular formula C8H7N9O22 and a molecular weight of 581.18 g/mol. Its IUPAC name is 2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate.

Molecular Properties

Compound Name2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate
PubChem CID21412081
Molecular FormulaC8H7N9O22
Molecular Weight581.18 g/mol
Exact Mass580.97
IUPAC Name2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate
SMILESO=C(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H7N9O22/c18-4(37-1-6(9(19)20,10(21)22)11(23)24)5(38-2-7(12(25)26,13(27)28)14(29)30)39-3-8(15(31)32,16(33)34)17(35)36/h5H,1-3H2
InChIKeyRXMINRGOXQXHRY-UHFFFAOYSA-N
XLogP-3.66
TPSA433.02 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.18
LogP ≤ 5-3.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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

bis(2,2,2-trinitroethyl N-nitrocarbamate);hydrate
CID 139202149
1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
CID 119096859
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786
3,3,3-trinitropropan-1-amine
CID 23423628
2-fluoro-1,2,2-trinitroethanol
CID 87384308
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
CID 23263184
2,2-dinitropropoxymethanethioic S-acid
CID 88732925
[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
CID 154245654
2-methoxy-1,2,2-trinitroethanol
CID 175791015
1-nitro-2-(2,2,2-trinitroethyl)guanidine
CID 12938666
(2-methyl-2-nitropropyl) 2-bromoacetate
CID 154217434

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate?
The IUPAC name of 2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate (CID 21412081) is 2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate.
What is the SMILES notation for 2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate?
The canonical SMILES for 2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate is O=C(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate?
The InChIKey is RXMINRGOXQXHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N9O22/c18-4(37-1-6(9(19)20,10(21)22)11(23)24)5(38-2-7(12(25)26,13(27)28)14(29)30)39-3-8(15(31)32,16(33)34)17(35)36/h5H,1-3H2.
What are the key properties of 2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate?
2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate has a molecular weight of 581.18 g/mol, XLogP of -3.66, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate is sourced from PubChem (CID 21412081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).