1-(2-bromoethoxy)-1,1,2-trinitroethane

C4H6BrN3O7 — CID 88642479

IUPAC1-(2-bromoethoxy)-1,1,2-trinitroethane
SMILESO=[N+]([O-])CC(OCCBr)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H6BrN3O7/c5-1-2-15-4(7(11)12,8(13)14)3-6(9)10/h1-3H2
InChIKeyQWXOXZBBXGBKHP-UHFFFAOYSA-N
MW288.01 g/mol
LogP-0.12
Rot. Bonds7

About 1-(2-bromoethoxy)-1,1,2-trinitroethane

1-(2-bromoethoxy)-1,1,2-trinitroethane (PubChem CID 88642479) has the molecular formula C4H6BrN3O7 and a molecular weight of 288.01 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-1,1,2-trinitroethane.

Molecular Properties

Compound Name1-(2-bromoethoxy)-1,1,2-trinitroethane
PubChem CID88642479
Molecular FormulaC4H6BrN3O7
Molecular Weight288.01 g/mol
Exact Mass286.94
IUPAC Name1-(2-bromoethoxy)-1,1,2-trinitroethane
SMILESO=[N+]([O-])CC(OCCBr)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H6BrN3O7/c5-1-2-15-4(7(11)12,8(13)14)3-6(9)10/h1-3H2
InChIKeyQWXOXZBBXGBKHP-UHFFFAOYSA-N
XLogP-0.12
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.01
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

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Related Compounds

CID 88765184
CID 88765184
1,1-dibromo-1-fluoro-2-nitroethane
CID 18956719
2,2,3-trinitropropane-1,1,1-triol
CID 141229840
tetrakis(nitromethoxy)methane
CID 58434412
4,4,6,6-tetramethyl-1,2-dinitro-2-(nitromethyl)heptane
CID 54222441
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
1-chloro-1,1-difluoro-2-nitroethane
CID 13345479
CID 20695325
CID 20695325
1-nitro(113C)ethane
CID 71309579
1-[difluoro-(2-fluoro-1,1-dinitroethoxy)methoxy]-2-fluoro-1,1-dinitroethane
CID 54434580
1-bromo-4-methyl-4-nitropentane
CID 129186083
1-bromo-3-chloro-3-nitrobutane
CID 12512624

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-1,1,2-trinitroethane?
The IUPAC name of 1-(2-bromoethoxy)-1,1,2-trinitroethane (CID 88642479) is 1-(2-bromoethoxy)-1,1,2-trinitroethane.
What is the SMILES notation for 1-(2-bromoethoxy)-1,1,2-trinitroethane?
The canonical SMILES for 1-(2-bromoethoxy)-1,1,2-trinitroethane is O=[N+]([O-])CC(OCCBr)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-(2-bromoethoxy)-1,1,2-trinitroethane?
The InChIKey is QWXOXZBBXGBKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3O7/c5-1-2-15-4(7(11)12,8(13)14)3-6(9)10/h1-3H2.
What are the key properties of 1-(2-bromoethoxy)-1,1,2-trinitroethane?
1-(2-bromoethoxy)-1,1,2-trinitroethane has a molecular weight of 288.01 g/mol, XLogP of -0.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-1,1,2-trinitroethane is sourced from PubChem (CID 88642479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).