5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene

C15H19Br2NO3 — CID 79842293

IUPAC5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19Br2NO3/c1-4-15(5-2)12(17)8-13(15)21-14-9(3)6-10(16)7-11(14)18(19)20/h6-7,12-13H,4-5,8H2,1-3H3
InChIKeyIBRAACTZGOQXTA-UHFFFAOYSA-N
MW421.13 g/mol
LogP5.39
Rot. Bonds5

About 5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene

5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene (PubChem CID 79842293) has the molecular formula C15H19Br2NO3 and a molecular weight of 421.13 g/mol. Its IUPAC name is 5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
PubChem CID79842293
Molecular FormulaC15H19Br2NO3
Molecular Weight421.13 g/mol
Exact Mass418.97
IUPAC Name5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19Br2NO3/c1-4-15(5-2)12(17)8-13(15)21-14-9(3)6-10(16)7-11(14)18(19)20/h6-7,12-13H,4-5,8H2,1-3H3
InChIKeyIBRAACTZGOQXTA-UHFFFAOYSA-N
XLogP5.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.13
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344524
1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 66344721
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344736
5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 107943036
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915
2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol
CID 79843253
3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66351124
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
5-bromo-2-ethenoxy-1-methyl-3-nitrobenzene
CID 79842105

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene?
The IUPAC name of 5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene (CID 79842293) is 5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene is CCC1(CC)C(Br)CC1Oc1c(C)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene?
The InChIKey is IBRAACTZGOQXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO3/c1-4-15(5-2)12(17)8-13(15)21-14-9(3)6-10(16)7-11(14)18(19)20/h6-7,12-13H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene?
5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene has a molecular weight of 421.13 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene is sourced from PubChem (CID 79842293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).