4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene

C14H17Br2NO3 — CID 66344134

IUPAC4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17Br2NO3/c1-3-14(4-2)12(16)8-13(14)20-11-6-5-9(15)7-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyJGHMZCBTWLVXQE-UHFFFAOYSA-N
MW407.10 g/mol
LogP5.08
Rot. Bonds5

About 4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene

4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene (PubChem CID 66344134) has the molecular formula C14H17Br2NO3 and a molecular weight of 407.10 g/mol. Its IUPAC name is 4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
PubChem CID66344134
Molecular FormulaC14H17Br2NO3
Molecular Weight407.10 g/mol
Exact Mass404.96
IUPAC Name4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17Br2NO3/c1-3-14(4-2)12(16)8-13(14)20-11-6-5-9(15)7-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3
InChIKeyJGHMZCBTWLVXQE-UHFFFAOYSA-N
XLogP5.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.10
LogP ≤ 55.08
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

1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 79842293
1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 66344721
3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
CID 66350966
2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344524
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344863
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136
3-(4-bromo-2-nitrophenoxy)-2-ethoxycyclobutan-1-amine
CID 104676585
4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
CID 64745600
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 103484351

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene (CID 66344134) is 4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene is CCC1(CC)C(Br)CC1Oc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene?
The InChIKey is JGHMZCBTWLVXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO3/c1-3-14(4-2)12(16)8-13(14)20-11-6-5-9(15)7-10(11)17(18)19/h5-7,12-13H,3-4,8H2,1-2H3.
What are the key properties of 4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene?
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene has a molecular weight of 407.10 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene is sourced from PubChem (CID 66344134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).