2-methoxy-1,2,2-trinitroethanol

C3H5N3O8 — CID 175791015

IUPAC2-methoxy-1,2,2-trinitroethanol
SMILESCOC(C(O)[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H5N3O8/c1-14-3(5(10)11,6(12)13)2(7)4(8)9/h2,7H,1H3
InChIKeyZWEGXCFYIDLIBU-UHFFFAOYSA-N
MW211.09 g/mol
LogP-1.56
Rot. Bonds5

About 2-methoxy-1,2,2-trinitroethanol

2-methoxy-1,2,2-trinitroethanol (PubChem CID 175791015) has the molecular formula C3H5N3O8 and a molecular weight of 211.09 g/mol. Its IUPAC name is 2-methoxy-1,2,2-trinitroethanol.

Molecular Properties

Compound Name2-methoxy-1,2,2-trinitroethanol
PubChem CID175791015
Molecular FormulaC3H5N3O8
Molecular Weight211.09 g/mol
Exact Mass211.01
IUPAC Name2-methoxy-1,2,2-trinitroethanol
SMILESCOC(C(O)[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H5N3O8/c1-14-3(5(10)11,6(12)13)2(7)4(8)9/h2,7H,1H3
InChIKeyZWEGXCFYIDLIBU-UHFFFAOYSA-N
XLogP-1.56
TPSA158.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-fluoro-1,2,2-trinitroethanol
CID 87384308
1,2-dinitropropane-1,2,3-triol
CID 22563653
methyl nitrate
CID 11724
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389
2-nitropropane-1,1,2-triol
CID 174858439
2,5,6-trimethyl-2,6-dinitroheptan-3-ol
CID 58308991
3-chloro-1,1-dinitropropane-1,2-diol
CID 71411031
4-methyl-4-nitropentan-2-ol
CID 12028005
calcium methyl nitrate
CID 87508998
1,2-dimethoxyethane;2-methyl-2-nitropropane
CID 174683857
(2R)-3-nitrobutan-2-ol
CID 57132293

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,2,2-trinitroethanol?
The IUPAC name of 2-methoxy-1,2,2-trinitroethanol (CID 175791015) is 2-methoxy-1,2,2-trinitroethanol.
What is the SMILES notation for 2-methoxy-1,2,2-trinitroethanol?
The canonical SMILES for 2-methoxy-1,2,2-trinitroethanol is COC(C(O)[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-methoxy-1,2,2-trinitroethanol?
The InChIKey is ZWEGXCFYIDLIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O8/c1-14-3(5(10)11,6(12)13)2(7)4(8)9/h2,7H,1H3.
What are the key properties of 2-methoxy-1,2,2-trinitroethanol?
2-methoxy-1,2,2-trinitroethanol has a molecular weight of 211.09 g/mol, XLogP of -1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,2,2-trinitroethanol is sourced from PubChem (CID 175791015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).