methylbenzene

C7H7- — CID 5150539

IUPACmethylbenzene
SMILESCc1c[c-]ccc1
InChIInChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-3,5-6H,1H3/q-1
InChIKeyJDQJILLTHLRRAX-UHFFFAOYSA-N
MW91.13 g/mol
LogP1.80
Rot. Bonds

About methylbenzene

methylbenzene (PubChem CID 5150539) has the molecular formula C7H7- and a molecular weight of 91.13 g/mol. Its IUPAC name is methylbenzene.

Molecular Properties

Compound Namemethylbenzene
PubChem CID5150539
Molecular FormulaC7H7-
Molecular Weight91.13 g/mol
Exact Mass91.06
IUPAC Namemethylbenzene
SMILESCc1c[c-]ccc1
InChIInChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-3,5-6H,1H3/q-1
InChIKeyJDQJILLTHLRRAX-UHFFFAOYSA-N
XLogP1.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.13
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

trans-Alloocimene
CID 5368821
beta-Ocimene
CID 18756
beta-Ocimene, (3Z)-
CID 5320250
beta-OCIMENE, (3E)-
CID 5281553
1-Methylcyclohexa-1,3-diene
CID 121731
2,6-Dimethylocta-2,4,6-triene
CID 12658
2,4-Hexadiene, 3-methyl-
CID 5367612
1,3-Pentadiene, 2-methyl-
CID 14238
1-Methyl-1,3-cyclopentadiene
CID 66775
2-Methyl-1,3-cyclohexadiene
CID 73885
Dimethylhexadiene
CID 6365525
1,3-Cyclopentadiene, 5-(1-methylethylidene)-
CID 137467

Frequently Asked Questions

What is the IUPAC name of methylbenzene?
The IUPAC name of methylbenzene (CID 5150539) is methylbenzene.
What is the SMILES notation for methylbenzene?
The canonical SMILES for methylbenzene is Cc1c[c-]ccc1.
What is the InChIKey of methylbenzene?
The InChIKey is JDQJILLTHLRRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-3,5-6H,1H3/q-1.
What are the key properties of methylbenzene?
methylbenzene has a molecular weight of 91.13 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methylbenzene is sourced from PubChem (CID 5150539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).