4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene

C11H12BrClO — CID 66345584

IUPAC4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene
SMILESCc1cc(Br)ccc1OC1CC(Cl)C1
InChIInChI=1S/C11H12BrClO/c1-7-4-8(12)2-3-11(7)14-10-5-9(13)6-10/h2-4,9-10H,5-6H2,1H3
InChIKeyYNVVHVYGZPHAHB-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.91
Rot. Bonds2

About 4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene

4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene (PubChem CID 66345584) has the molecular formula C11H12BrClO and a molecular weight of 275.57 g/mol. Its IUPAC name is 4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene
PubChem CID66345584
Molecular FormulaC11H12BrClO
Molecular Weight275.57 g/mol
Exact Mass273.98
IUPAC Name4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene
SMILESCc1cc(Br)ccc1OC1CC(Cl)C1
InChIInChI=1S/C11H12BrClO/c1-7-4-8(12)2-3-11(7)14-10-5-9(13)6-10/h2-4,9-10H,5-6H2,1H3
InChIKeyYNVVHVYGZPHAHB-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene?
The IUPAC name of 4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene (CID 66345584) is 4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene?
The canonical SMILES for 4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene is Cc1cc(Br)ccc1OC1CC(Cl)C1.
What is the InChIKey of 4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene?
The InChIKey is YNVVHVYGZPHAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO/c1-7-4-8(12)2-3-11(7)14-10-5-9(13)6-10/h2-4,9-10H,5-6H2,1H3.
What are the key properties of 4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene?
4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene has a molecular weight of 275.57 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-chlorocyclobutyl)oxy-2-methylbenzene is sourced from PubChem (CID 66345584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).