1-bromo-3-methylbenzene

C7H7Br — CID 11560

IUPAC1-bromo-3-methylbenzene
SMILESCc1cccc(Br)c1
InChIInChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChIKeyWJIFKOVZNJTSGO-UHFFFAOYSA-N
MW171.04 g/mol
LogP2.76
Rot. Bonds

About 1-bromo-3-methylbenzene

1-bromo-3-methylbenzene (PubChem CID 11560) has the molecular formula C7H7Br and a molecular weight of 171.04 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-methylbenzene
PubChem CID11560
Molecular FormulaC7H7Br
Molecular Weight171.04 g/mol
Exact Mass169.97
IUPAC Name1-bromo-3-methylbenzene
SMILESCc1cccc(Br)c1
InChIInChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChIKeyWJIFKOVZNJTSGO-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.04
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene?
The IUPAC name of 1-bromo-3-methylbenzene (CID 11560) is 1-bromo-3-methylbenzene.
What is the SMILES notation for 1-bromo-3-methylbenzene?
The canonical SMILES for 1-bromo-3-methylbenzene is Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methylbenzene?
The InChIKey is WJIFKOVZNJTSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3.
What are the key properties of 1-bromo-3-methylbenzene?
1-bromo-3-methylbenzene has a molecular weight of 171.04 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbenzene is sourced from PubChem (CID 11560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).