1-ethyl-3-methylbenzene

C9H12 — CID 12100

IUPAC1-ethyl-3-methylbenzene
SMILESCCc1cccc(C)c1
InChIInChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChIKeyZLCSFXXPPANWQY-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.56
Rot. Bonds1

About 1-ethyl-3-methylbenzene

1-ethyl-3-methylbenzene (PubChem CID 12100) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 1-ethyl-3-methylbenzene.

Molecular Properties

Compound Name1-ethyl-3-methylbenzene
PubChem CID12100
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name1-ethyl-3-methylbenzene
SMILESCCc1cccc(C)c1
InChIInChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChIKeyZLCSFXXPPANWQY-UHFFFAOYSA-N
XLogP2.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylbenzene?
The IUPAC name of 1-ethyl-3-methylbenzene (CID 12100) is 1-ethyl-3-methylbenzene.
What is the SMILES notation for 1-ethyl-3-methylbenzene?
The canonical SMILES for 1-ethyl-3-methylbenzene is CCc1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-methylbenzene?
The InChIKey is ZLCSFXXPPANWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-methylbenzene?
1-ethyl-3-methylbenzene has a molecular weight of 120.19 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylbenzene is sourced from PubChem (CID 12100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).