1-methyl-3-phenylbenzene

C13H12 — CID 12564

IUPAC1-methyl-3-phenylbenzene
SMILESCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyNPDIDUXTRAITDE-UHFFFAOYSA-N
MW168.24 g/mol
LogP3.66
Rot. Bonds1

About 1-methyl-3-phenylbenzene

1-methyl-3-phenylbenzene (PubChem CID 12564) has the molecular formula C13H12 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-methyl-3-phenylbenzene.

Molecular Properties

Compound Name1-methyl-3-phenylbenzene
PubChem CID12564
Molecular FormulaC13H12
Molecular Weight168.24 g/mol
Exact Mass168.09
IUPAC Name1-methyl-3-phenylbenzene
SMILESCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyNPDIDUXTRAITDE-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenylbenzene?
The IUPAC name of 1-methyl-3-phenylbenzene (CID 12564) is 1-methyl-3-phenylbenzene.
What is the SMILES notation for 1-methyl-3-phenylbenzene?
The canonical SMILES for 1-methyl-3-phenylbenzene is Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-methyl-3-phenylbenzene?
The InChIKey is NPDIDUXTRAITDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of 1-methyl-3-phenylbenzene?
1-methyl-3-phenylbenzene has a molecular weight of 168.24 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylbenzene is sourced from PubChem (CID 12564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).