(5-methoxy-1,3-dioxoinden-2-yl) acetate

C12H10O5 — CID 139638210

IUPAC(5-methoxy-1,3-dioxoinden-2-yl) acetate
SMILESCOc1ccc2c(c1)C(=O)C(OC(C)=O)C2=O
InChIInChI=1S/C12H10O5/c1-6(13)17-12-10(14)8-4-3-7(16-2)5-9(8)11(12)15/h3-5,12H,1-2H3
InChIKeyYIAXEHHRHUIICJ-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.01
Rot. Bonds2

About (5-methoxy-1,3-dioxoinden-2-yl) acetate

(5-methoxy-1,3-dioxoinden-2-yl) acetate (PubChem CID 139638210) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is (5-methoxy-1,3-dioxoinden-2-yl) acetate.

Molecular Properties

Compound Name(5-methoxy-1,3-dioxoinden-2-yl) acetate
PubChem CID139638210
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name(5-methoxy-1,3-dioxoinden-2-yl) acetate
SMILESCOc1ccc2c(c1)C(=O)C(OC(C)=O)C2=O
InChIInChI=1S/C12H10O5/c1-6(13)17-12-10(14)8-4-3-7(16-2)5-9(8)11(12)15/h3-5,12H,1-2H3
InChIKeyYIAXEHHRHUIICJ-UHFFFAOYSA-N
XLogP1.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxo-5-prop-1-ynoxyinden-2-yl) acetate
CID 139638022
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
(5-butyl-1,3-dioxoinden-2-yl) acetate
CID 139642974
2-benzoyl-5-methoxyindene-1,3-dione
CID 122369760
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638122
[(2R,3R)-2,6-dimethoxy-4-oxo-2-phenyl-3H-chromen-3-yl] acetate
CID 25016928
5-hydroxy-2-(4-methoxyphenyl)indene-1,3-dione
CID 22600577
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191
2-chloro-5-methoxy-1-benzofuran-3-one
CID 46187269
methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 16639026

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1,3-dioxoinden-2-yl) acetate?
The IUPAC name of (5-methoxy-1,3-dioxoinden-2-yl) acetate (CID 139638210) is (5-methoxy-1,3-dioxoinden-2-yl) acetate.
What is the SMILES notation for (5-methoxy-1,3-dioxoinden-2-yl) acetate?
The canonical SMILES for (5-methoxy-1,3-dioxoinden-2-yl) acetate is COc1ccc2c(c1)C(=O)C(OC(C)=O)C2=O.
What is the InChIKey of (5-methoxy-1,3-dioxoinden-2-yl) acetate?
The InChIKey is YIAXEHHRHUIICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-6(13)17-12-10(14)8-4-3-7(16-2)5-9(8)11(12)15/h3-5,12H,1-2H3.
What are the key properties of (5-methoxy-1,3-dioxoinden-2-yl) acetate?
(5-methoxy-1,3-dioxoinden-2-yl) acetate has a molecular weight of 234.21 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1,3-dioxoinden-2-yl) acetate is sourced from PubChem (CID 139638210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).