1H-cyclopropa[a]azulen-4-yl acetate

C13H10O2 — CID 145279651

IUPAC1H-cyclopropa[a]azulen-4-yl acetate
SMILESCC(=O)Oc1ccc2cc3c(c-2cc1)C3
InChIInChI=1S/C13H10O2/c1-8(14)15-11-3-2-9-6-10-7-13(10)12(9)5-4-11/h2-6H,7H2,1H3
InChIKeyYMSOTYJKWUFVRX-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.62
Rot. Bonds1

About 1H-cyclopropa[a]azulen-4-yl acetate

1H-cyclopropa[a]azulen-4-yl acetate (PubChem CID 145279651) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1H-cyclopropa[a]azulen-4-yl acetate.

Molecular Properties

Compound Name1H-cyclopropa[a]azulen-4-yl acetate
PubChem CID145279651
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name1H-cyclopropa[a]azulen-4-yl acetate
SMILESCC(=O)Oc1ccc2cc3c(c-2cc1)C3
InChIInChI=1S/C13H10O2/c1-8(14)15-11-3-2-9-6-10-7-13(10)12(9)5-4-11/h2-6H,7H2,1H3
InChIKeyYMSOTYJKWUFVRX-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-cyclopropa[a]azulen-4-yl acetate?
The IUPAC name of 1H-cyclopropa[a]azulen-4-yl acetate (CID 145279651) is 1H-cyclopropa[a]azulen-4-yl acetate.
What is the SMILES notation for 1H-cyclopropa[a]azulen-4-yl acetate?
The canonical SMILES for 1H-cyclopropa[a]azulen-4-yl acetate is CC(=O)Oc1ccc2cc3c(c-2cc1)C3.
What is the InChIKey of 1H-cyclopropa[a]azulen-4-yl acetate?
The InChIKey is YMSOTYJKWUFVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c1-8(14)15-11-3-2-9-6-10-7-13(10)12(9)5-4-11/h2-6H,7H2,1H3.
What are the key properties of 1H-cyclopropa[a]azulen-4-yl acetate?
1H-cyclopropa[a]azulen-4-yl acetate has a molecular weight of 198.22 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-cyclopropa[a]azulen-4-yl acetate is sourced from PubChem (CID 145279651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).