2-acetyl-5-methoxy-2,3-dihydroinden-1-one

C12H12O3 — CID 121012834

IUPAC2-acetyl-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)CC(C(C)=O)C2=O
InChIInChI=1S/C12H12O3/c1-7(13)11-6-8-5-9(15-2)3-4-10(8)12(11)14/h3-5,11H,6H2,1-2H3
InChIKeyXWKWKMFSDOJKBR-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.64
Rot. Bonds2

About 2-acetyl-5-methoxy-2,3-dihydroinden-1-one

2-acetyl-5-methoxy-2,3-dihydroinden-1-one (PubChem CID 121012834) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-acetyl-5-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-acetyl-5-methoxy-2,3-dihydroinden-1-one
PubChem CID121012834
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2-acetyl-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)CC(C(C)=O)C2=O
InChIInChI=1S/C12H12O3/c1-7(13)11-6-8-5-9(15-2)3-4-10(8)12(11)14/h3-5,11H,6H2,1-2H3
InChIKeyXWKWKMFSDOJKBR-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
CID 121008324
2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 45120123
(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 16639026
2-(6-methoxynaphthalene-2-carbonyl)-5-phenylmethoxy-2,3-dihydroinden-1-one
CID 69201252
5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101491
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
(5-methoxy-1,3-dioxoinden-2-yl) acetate
CID 139638210
7-methoxy-3-methyl-2,3-dihydro-1H-isoquinolin-4-one
CID 134913718
2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one
CID 154720213
methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 23158180
(3S)-3-hydroxy-3-[(2R)-6-methoxy-3-oxo-1,2-dihydroinden-2-yl]-1H-indol-2-one
CID 1118160

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-acetyl-5-methoxy-2,3-dihydroinden-1-one (CID 121012834) is 2-acetyl-5-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-acetyl-5-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-acetyl-5-methoxy-2,3-dihydroinden-1-one is COc1ccc2c(c1)CC(C(C)=O)C2=O.
What is the InChIKey of 2-acetyl-5-methoxy-2,3-dihydroinden-1-one?
The InChIKey is XWKWKMFSDOJKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-7(13)11-6-8-5-9(15-2)3-4-10(8)12(11)14/h3-5,11H,6H2,1-2H3.
What are the key properties of 2-acetyl-5-methoxy-2,3-dihydroinden-1-one?
2-acetyl-5-methoxy-2,3-dihydroinden-1-one has a molecular weight of 204.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 121012834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).