3-methylcyclohexa-1,2,4-triene

C7H8 — CID 91064189

IUPAC3-methylcyclohexa-1,2,4-triene
SMILESCC1=C=CCC=C1
InChIInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h3-5H,2H2,1H3
InChIKeyWNJCYXDZJXOFJA-UHFFFAOYSA-N
MW92.14 g/mol
LogP2.05
Rot. Bonds

About 3-methylcyclohexa-1,2,4-triene

3-methylcyclohexa-1,2,4-triene (PubChem CID 91064189) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is 3-methylcyclohexa-1,2,4-triene.

Molecular Properties

Compound Name3-methylcyclohexa-1,2,4-triene
PubChem CID91064189
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Name3-methylcyclohexa-1,2,4-triene
SMILESCC1=C=CCC=C1
InChIInChI=1S/C7H8/c1-7-5-3-2-4-6-7/h3-5H,2H2,1H3
InChIKeyWNJCYXDZJXOFJA-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohexa-1,2,4-triene?
The IUPAC name of 3-methylcyclohexa-1,2,4-triene (CID 91064189) is 3-methylcyclohexa-1,2,4-triene.
What is the SMILES notation for 3-methylcyclohexa-1,2,4-triene?
The canonical SMILES for 3-methylcyclohexa-1,2,4-triene is CC1=C=CCC=C1.
What is the InChIKey of 3-methylcyclohexa-1,2,4-triene?
The InChIKey is WNJCYXDZJXOFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h3-5H,2H2,1H3.
What are the key properties of 3-methylcyclohexa-1,2,4-triene?
3-methylcyclohexa-1,2,4-triene has a molecular weight of 92.14 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohexa-1,2,4-triene is sourced from PubChem (CID 91064189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).