2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one

C12H11ClO3 — CID 121008324

IUPAC2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)CC(C(=O)CCl)C2=O
InChIInChI=1S/C12H11ClO3/c1-16-8-2-3-9-7(4-8)5-10(12(9)15)11(14)6-13/h2-4,10H,5-6H2,1H3
InChIKeyCGTXMUCZTBOMJH-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.86
Rot. Bonds3

About 2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one

2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one (PubChem CID 121008324) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
PubChem CID121008324
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)CC(C(=O)CCl)C2=O
InChIInChI=1S/C12H11ClO3/c1-16-8-2-3-9-7(4-8)5-10(12(9)15)11(14)6-13/h2-4,10H,5-6H2,1H3
InChIKeyCGTXMUCZTBOMJH-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
2-(6-methoxynaphthalene-2-carbonyl)-5-phenylmethoxy-2,3-dihydroinden-1-one
CID 69201252
2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 45120123
(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
CID 14691845
(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 16639026
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101491
2-(2-hydroxyethyl)-5-methoxy-2,3-dihydroinden-1-one;5-methoxy-2,3-dihydroinden-1-one
CID 158259369
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
(7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 7055849
7-methoxy-3-methyl-2,3-dihydro-1H-isoquinolin-4-one
CID 134913718

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one (CID 121008324) is 2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one is COc1ccc2c(c1)CC(C(=O)CCl)C2=O.
What is the InChIKey of 2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one?
The InChIKey is CGTXMUCZTBOMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-16-8-2-3-9-7(4-8)5-10(12(9)15)11(14)6-13/h2-4,10H,5-6H2,1H3.
What are the key properties of 2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one?
2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one has a molecular weight of 238.67 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 121008324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).