1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone

C11H13NO2 — CID 20754713

IUPAC1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
SMILESCOc1cccc2c1CN(C(C)=O)C2
InChIInChI=1S/C11H13NO2/c1-8(13)12-6-9-4-3-5-11(14-2)10(9)7-12/h3-5H,6-7H2,1-2H3
InChIKeyKHFRUTYZFDMDRF-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.56
Rot. Bonds1

About 1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone

1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 20754713) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
PubChem CID20754713
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
SMILESCOc1cccc2c1CN(C(C)=O)C2
InChIInChI=1S/C11H13NO2/c1-8(13)12-6-9-4-3-5-11(14-2)10(9)7-12/h3-5H,6-7H2,1-2H3
InChIKeyKHFRUTYZFDMDRF-UHFFFAOYSA-N
XLogP1.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate
CID 20754795
3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 23091965
1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 138619078
(3,3-dimethylazetidin-2-yl)-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone
CID 138031514
4-methoxy-1,3-dihydroisoindol-2-amine
CID 125426011
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone
CID 129319370
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97349930
N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide
CID 132971702
(E)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylprop-2-en-1-one
CID 154860830
N-[cyclopropyl(pyridin-3-yl)methyl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide
CID 146137683
5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid
CID 146136798
(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 110481278

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone (CID 20754713) is 1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone is COc1cccc2c1CN(C(C)=O)C2.
What is the InChIKey of 1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is KHFRUTYZFDMDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(13)12-6-9-4-3-5-11(14-2)10(9)7-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone?
1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 191.23 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 20754713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).