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

C16H22BrNO3 — CID 66344524

IUPAC2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22BrNO3/c1-5-16(6-2)13(17)9-14(16)21-15-11(4)7-10(3)8-12(15)18(19)20/h7-8,13-14H,5-6,9H2,1-4H3
InChIKeyVSCNHZOZQJSFEH-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.93
Rot. Bonds5

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

2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene (PubChem CID 66344524) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
PubChem CID66344524
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
SMILESCCC1(CC)C(Br)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22BrNO3/c1-5-16(6-2)13(17)9-14(16)21-15-11(4)7-10(3)8-12(15)18(19)20/h7-8,13-14H,5-6,9H2,1-4H3
InChIKeyVSCNHZOZQJSFEH-UHFFFAOYSA-N
XLogP4.93
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.93
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

5-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 79842293
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344736
3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66351124
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-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943628
trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol
CID 102735489
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
CID 107942329
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 66352230
1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-methylbenzene
CID 66345059

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene?
The IUPAC name of 2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene (CID 66344524) is 2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene.
What is the SMILES notation for 2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene?
The canonical SMILES for 2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene is CCC1(CC)C(Br)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene?
The InChIKey is VSCNHZOZQJSFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-5-16(6-2)13(17)9-14(16)21-15-11(4)7-10(3)8-12(15)18(19)20/h7-8,13-14H,5-6,9H2,1-4H3.
What are the key properties of 2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene?
2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene has a molecular weight of 356.26 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene is sourced from PubChem (CID 66344524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).