1-benzyl-3-bromobenzene

C13H11Br — CID 597532

IUPAC1-benzyl-3-bromobenzene
SMILESBrc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C13H11Br/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyKMBNQIVUWJLMIN-UHFFFAOYSA-N
MW247.14 g/mol
LogP4.04
Rot. Bonds2

About 1-benzyl-3-bromobenzene

1-benzyl-3-bromobenzene (PubChem CID 597532) has the molecular formula C13H11Br and a molecular weight of 247.14 g/mol. Its IUPAC name is 1-benzyl-3-bromobenzene.

Molecular Properties

Compound Name1-benzyl-3-bromobenzene
PubChem CID597532
Molecular FormulaC13H11Br
Molecular Weight247.14 g/mol
Exact Mass246.00
IUPAC Name1-benzyl-3-bromobenzene
SMILESBrc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C13H11Br/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyKMBNQIVUWJLMIN-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-bromobenzene?
The IUPAC name of 1-benzyl-3-bromobenzene (CID 597532) is 1-benzyl-3-bromobenzene.
What is the SMILES notation for 1-benzyl-3-bromobenzene?
The canonical SMILES for 1-benzyl-3-bromobenzene is Brc1cccc(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-bromobenzene?
The InChIKey is KMBNQIVUWJLMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 1-benzyl-3-bromobenzene?
1-benzyl-3-bromobenzene has a molecular weight of 247.14 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-bromobenzene is sourced from PubChem (CID 597532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).