2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene

C13H17BrO — CID 66345968

IUPAC2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene
SMILESCc1ccc(C)c(OC2CC(Br)C2)c1C
InChIInChI=1S/C13H17BrO/c1-8-4-5-9(2)13(10(8)3)15-12-6-11(14)7-12/h4-5,11-12H,6-7H2,1-3H3
InChIKeySDBYBAZEPIHTHT-UHFFFAOYSA-N
MW269.18 g/mol
LogP3.92
Rot. Bonds2

About 2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene

2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene (PubChem CID 66345968) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene.

Molecular Properties

Compound Name2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene
PubChem CID66345968
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene
SMILESCc1ccc(C)c(OC2CC(Br)C2)c1C
InChIInChI=1S/C13H17BrO/c1-8-4-5-9(2)13(10(8)3)15-12-6-11(14)7-12/h4-5,11-12H,6-7H2,1-3H3
InChIKeySDBYBAZEPIHTHT-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 53.92
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 2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene?
The IUPAC name of 2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene (CID 66345968) is 2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene.
What is the SMILES notation for 2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene?
The canonical SMILES for 2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene is Cc1ccc(C)c(OC2CC(Br)C2)c1C.
What is the InChIKey of 2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene?
The InChIKey is SDBYBAZEPIHTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-8-4-5-9(2)13(10(8)3)15-12-6-11(14)7-12/h4-5,11-12H,6-7H2,1-3H3.
What are the key properties of 2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene?
2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene has a molecular weight of 269.18 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromocyclobutyl)oxy-1,3,4-trimethylbenzene is sourced from PubChem (CID 66345968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).