benzylbenzene

C13H12 — CID 7580

IUPACbenzylbenzene
SMILESc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyCZZYITDELCSZES-UHFFFAOYSA-N
MW168.24 g/mol
LogP3.28
Rot. Bonds2

About benzylbenzene

benzylbenzene (PubChem CID 7580) has the molecular formula C13H12 and a molecular weight of 168.24 g/mol. Its IUPAC name is benzylbenzene.

Molecular Properties

Compound Namebenzylbenzene
PubChem CID7580
Molecular FormulaC13H12
Molecular Weight168.24 g/mol
Exact Mass168.09
IUPAC Namebenzylbenzene
SMILESc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyCZZYITDELCSZES-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene?
The IUPAC name of benzylbenzene (CID 7580) is benzylbenzene.
What is the SMILES notation for benzylbenzene?
The canonical SMILES for benzylbenzene is c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene?
The InChIKey is CZZYITDELCSZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of benzylbenzene?
benzylbenzene has a molecular weight of 168.24 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene is sourced from PubChem (CID 7580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).