5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene

C13H17BrO — CID 83068810

IUPAC5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(Br)C2CC2)cc1C
InChIInChI=1S/C13H17BrO/c1-8-6-11(12(14)10-4-5-10)7-9(2)13(8)15-3/h6-7,10,12H,4-5H2,1-3H3
InChIKeyOLTPVTLRHOLKIC-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.16
Rot. Bonds3

About 5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene

5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene (PubChem CID 83068810) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene
PubChem CID83068810
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene
SMILESCOc1c(C)cc(C(Br)C2CC2)cc1C
InChIInChI=1S/C13H17BrO/c1-8-6-11(12(14)10-4-5-10)7-9(2)13(8)15-3/h6-7,10,12H,4-5H2,1-3H3
InChIKeyOLTPVTLRHOLKIC-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.16
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 5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene?
The IUPAC name of 5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene (CID 83068810) is 5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene is COc1c(C)cc(C(Br)C2CC2)cc1C.
What is the InChIKey of 5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene?
The InChIKey is OLTPVTLRHOLKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-8-6-11(12(14)10-4-5-10)7-9(2)13(8)15-3/h6-7,10,12H,4-5H2,1-3H3.
What are the key properties of 5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene?
5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene has a molecular weight of 269.18 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 83068810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).