2-bromo-4-methyl-1-propan-2-ylbenzene

C10H13Br — CID 20555

IUPAC2-bromo-4-methyl-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(Br)c1
InChIInChI=1S/C10H13Br/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7H,1-3H3
InChIKeyXMIWWDSQSRUTKQ-UHFFFAOYSA-N
MW213.12 g/mol
LogP3.88
Rot. Bonds1

About 2-bromo-4-methyl-1-propan-2-ylbenzene

2-bromo-4-methyl-1-propan-2-ylbenzene (PubChem CID 20555) has the molecular formula C10H13Br and a molecular weight of 213.12 g/mol. Its IUPAC name is 2-bromo-4-methyl-1-propan-2-ylbenzene.

Molecular Properties

Compound Name2-bromo-4-methyl-1-propan-2-ylbenzene
PubChem CID20555
Molecular FormulaC10H13Br
Molecular Weight213.12 g/mol
Exact Mass212.02
IUPAC Name2-bromo-4-methyl-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(Br)c1
InChIInChI=1S/C10H13Br/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7H,1-3H3
InChIKeyXMIWWDSQSRUTKQ-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.12
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-1-propan-2-ylbenzene?
The IUPAC name of 2-bromo-4-methyl-1-propan-2-ylbenzene (CID 20555) is 2-bromo-4-methyl-1-propan-2-ylbenzene.
What is the SMILES notation for 2-bromo-4-methyl-1-propan-2-ylbenzene?
The canonical SMILES for 2-bromo-4-methyl-1-propan-2-ylbenzene is Cc1ccc(C(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-1-propan-2-ylbenzene?
The InChIKey is XMIWWDSQSRUTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7H,1-3H3.
What are the key properties of 2-bromo-4-methyl-1-propan-2-ylbenzene?
2-bromo-4-methyl-1-propan-2-ylbenzene has a molecular weight of 213.12 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-1-propan-2-ylbenzene is sourced from PubChem (CID 20555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).