2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene

C15H20BrNO3 — CID 66344736

IUPAC2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
SMILESCCC1(C)C(Br)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrNO3/c1-5-15(4)12(16)8-13(15)20-14-10(3)6-9(2)7-11(14)17(18)19/h6-7,12-13H,5,8H2,1-4H3
InChIKeyYIKAQJOFSCSGJL-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.54
Rot. Bonds4

About 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene

2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene (PubChem CID 66344736) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
PubChem CID66344736
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
SMILESCCC1(C)C(Br)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrNO3/c1-5-15(4)12(16)8-13(15)20-14-10(3)6-9(2)7-11(14)17(18)19/h6-7,12-13H,5,8H2,1-4H3
InChIKeyYIKAQJOFSCSGJL-UHFFFAOYSA-N
XLogP4.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.54
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

3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66351124
2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344524
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418254
5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 79842293
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-methoxy-2-nitrobenzene
CID 66344863
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-nitrobenzene
CID 66343582
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene
CID 66346535
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943628
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,3,5-trichlorobenzene
CID 66346383
1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 66344721
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
CID 107942329
3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66352455

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene?
The IUPAC name of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene (CID 66344736) is 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene.
What is the SMILES notation for 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene?
The canonical SMILES for 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene is CCC1(C)C(Br)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene?
The InChIKey is YIKAQJOFSCSGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-5-15(4)12(16)8-13(15)20-14-10(3)6-9(2)7-11(14)17(18)19/h6-7,12-13H,5,8H2,1-4H3.
What are the key properties of 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene?
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene has a molecular weight of 342.23 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene is sourced from PubChem (CID 66344736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).