toluene

C7H8 — CID 1140

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IUPACtoluene
SMILESCc1ccccc1
InChIInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyYXFVVABEGXRONW-UHFFFAOYSA-N
MW92.14 g/mol
LogP2.00
Rot. Bonds

About toluene

toluene (PubChem CID 1140) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is toluene.

Molecular Properties

Compound Nametoluene
PubChem CID1140
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Nametoluene
SMILESCc1ccccc1
InChIInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyYXFVVABEGXRONW-UHFFFAOYSA-N
XLogP2.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Biphenyl
CID 7095
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
M-Xylene
CID 7929
P-Xylene
CID 7809
P-Cymene
CID 7463
Indene
CID 7219
Cumene
CID 7406
Butylbenzene
CID 7705
1-Ethenyl-4-methylbenzene
CID 12161

Frequently Asked Questions

What is the IUPAC name of toluene?
The IUPAC name of toluene (CID 1140) is toluene.
What is the SMILES notation for toluene?
The canonical SMILES for toluene is Cc1ccccc1.
What is the InChIKey of toluene?
The InChIKey is YXFVVABEGXRONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of toluene?
toluene has a molecular weight of 92.14 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for toluene is sourced from PubChem (CID 1140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).