1,3-dimethylazulene

C12H12 — CID 11040938

IUPAC1,3-dimethylazulene
SMILESCc1cc(C)c2cccccc1-2
InChIInChI=1S/C12H12/c1-9-8-10(2)12-7-5-3-4-6-11(9)12/h3-8H,1-2H3
InChIKeyPLBSJUFRXQHZSB-UHFFFAOYSA-N
MW156.23 g/mol
LogP3.41
Rot. Bonds

About 1,3-dimethylazulene

1,3-dimethylazulene (PubChem CID 11040938) has the molecular formula C12H12 and a molecular weight of 156.23 g/mol. Its IUPAC name is 1,3-dimethylazulene.

Molecular Properties

Compound Name1,3-dimethylazulene
PubChem CID11040938
Molecular FormulaC12H12
Molecular Weight156.23 g/mol
Exact Mass156.09
IUPAC Name1,3-dimethylazulene
SMILESCc1cc(C)c2cccccc1-2
InChIInChI=1S/C12H12/c1-9-8-10(2)12-7-5-3-4-6-11(9)12/h3-8H,1-2H3
InChIKeyPLBSJUFRXQHZSB-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylazulene?
The IUPAC name of 1,3-dimethylazulene (CID 11040938) is 1,3-dimethylazulene.
What is the SMILES notation for 1,3-dimethylazulene?
The canonical SMILES for 1,3-dimethylazulene is Cc1cc(C)c2cccccc1-2.
What is the InChIKey of 1,3-dimethylazulene?
The InChIKey is PLBSJUFRXQHZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12/c1-9-8-10(2)12-7-5-3-4-6-11(9)12/h3-8H,1-2H3.
What are the key properties of 1,3-dimethylazulene?
1,3-dimethylazulene has a molecular weight of 156.23 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylazulene is sourced from PubChem (CID 11040938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).