1-(1,2,3-trioxoinden-5-yl)ethyl acetate

C13H10O5 — CID 70247188

IUPAC1-(1,2,3-trioxoinden-5-yl)ethyl acetate
SMILESCC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1
InChIInChI=1S/C13H10O5/c1-6(18-7(2)14)8-3-4-9-10(5-8)12(16)13(17)11(9)15/h3-6H,1-2H3
InChIKeyGVPKWIZKFQSACV-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.42
Rot. Bonds2

About 1-(1,2,3-trioxoinden-5-yl)ethyl acetate

1-(1,2,3-trioxoinden-5-yl)ethyl acetate (PubChem CID 70247188) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 1-(1,2,3-trioxoinden-5-yl)ethyl acetate.

Molecular Properties

Compound Name1-(1,2,3-trioxoinden-5-yl)ethyl acetate
PubChem CID70247188
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name1-(1,2,3-trioxoinden-5-yl)ethyl acetate
SMILESCC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1
InChIInChI=1S/C13H10O5/c1-6(18-7(2)14)8-3-4-9-10(5-8)12(16)13(17)11(9)15/h3-6H,1-2H3
InChIKeyGVPKWIZKFQSACV-UHFFFAOYSA-N
XLogP0.42
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
4-(1-acetyloxyethyl)benzoic acid
CID 57306237
1-(3-acetylphenyl)ethyl acetate
CID 155934907
[(1R)-1-[4-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]ethyl] acetate
CID 10334074
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
1-(4-fluoro-3-nitrophenyl)ethyl acetate
CID 175007051
1-[3-(chloromethyl)phenyl]ethyl acetate
CID 140542956

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-trioxoinden-5-yl)ethyl acetate?
The IUPAC name of 1-(1,2,3-trioxoinden-5-yl)ethyl acetate (CID 70247188) is 1-(1,2,3-trioxoinden-5-yl)ethyl acetate.
What is the SMILES notation for 1-(1,2,3-trioxoinden-5-yl)ethyl acetate?
The canonical SMILES for 1-(1,2,3-trioxoinden-5-yl)ethyl acetate is CC(=O)OC(C)c1ccc2c(=O)c(=O)c(=O)c2c1.
What is the InChIKey of 1-(1,2,3-trioxoinden-5-yl)ethyl acetate?
The InChIKey is GVPKWIZKFQSACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c1-6(18-7(2)14)8-3-4-9-10(5-8)12(16)13(17)11(9)15/h3-6H,1-2H3.
What are the key properties of 1-(1,2,3-trioxoinden-5-yl)ethyl acetate?
1-(1,2,3-trioxoinden-5-yl)ethyl acetate has a molecular weight of 246.22 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-trioxoinden-5-yl)ethyl acetate is sourced from PubChem (CID 70247188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).