2,3-dimethylazulene-1-carboxylic acid

C13H12O2 — CID 54352550

IUPAC2,3-dimethylazulene-1-carboxylic acid
SMILESCc1c2cccccc-2c(C(=O)O)c1C
InChIInChI=1S/C13H12O2/c1-8-9(2)12(13(14)15)11-7-5-3-4-6-10(8)11/h3-7H,1-2H3,(H,14,15)
InChIKeyUGUHMJSVYVBYRR-UHFFFAOYSA-N
MW200.24 g/mol
LogP3.11
Rot. Bonds1

About 2,3-dimethylazulene-1-carboxylic acid

2,3-dimethylazulene-1-carboxylic acid (PubChem CID 54352550) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2,3-dimethylazulene-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethylazulene-1-carboxylic acid
PubChem CID54352550
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name2,3-dimethylazulene-1-carboxylic acid
SMILESCc1c2cccccc-2c(C(=O)O)c1C
InChIInChI=1S/C13H12O2/c1-8-9(2)12(13(14)15)11-7-5-3-4-6-10(8)11/h3-7H,1-2H3,(H,14,15)
InChIKeyUGUHMJSVYVBYRR-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylazulene-1-carboxylic acid?
The IUPAC name of 2,3-dimethylazulene-1-carboxylic acid (CID 54352550) is 2,3-dimethylazulene-1-carboxylic acid.
What is the SMILES notation for 2,3-dimethylazulene-1-carboxylic acid?
The canonical SMILES for 2,3-dimethylazulene-1-carboxylic acid is Cc1c2cccccc-2c(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethylazulene-1-carboxylic acid?
The InChIKey is UGUHMJSVYVBYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c1-8-9(2)12(13(14)15)11-7-5-3-4-6-10(8)11/h3-7H,1-2H3,(H,14,15).
What are the key properties of 2,3-dimethylazulene-1-carboxylic acid?
2,3-dimethylazulene-1-carboxylic acid has a molecular weight of 200.24 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylazulene-1-carboxylic acid is sourced from PubChem (CID 54352550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).