2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid

C11H13NO2 — CID 126989453

IUPAC2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid
SMILESCC1c2ccccc2CN1CC(=O)O
InChIInChI=1S/C11H13NO2/c1-8-10-5-3-2-4-9(10)6-12(8)7-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyIRAXWCXRRDNHTM-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.65
Rot. Bonds2

About 2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid

2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid (PubChem CID 126989453) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid
PubChem CID126989453
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid
SMILESCC1c2ccccc2CN1CC(=O)O
InChIInChI=1S/C11H13NO2/c1-8-10-5-3-2-4-9(10)6-12(8)7-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKeyIRAXWCXRRDNHTM-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82582322
but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
CID 67122882
(Z)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
CID 10382026
2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110457312
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255
1,2-dimethyl-1,3-dihydroisoindole
CID 14708634
8-[(1R)-1-hydroxy-1,3-dihydroisoindol-2-yl]octanoic acid
CID 58665157
[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanol
CID 139381518
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate
CID 141378342
2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 14424106
2-(2-methyl-4-phenylpyrrolidin-1-yl)acetic acid
CID 119135565

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid?
The IUPAC name of 2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid (CID 126989453) is 2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid is CC1c2ccccc2CN1CC(=O)O.
What is the InChIKey of 2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid?
The InChIKey is IRAXWCXRRDNHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8-10-5-3-2-4-9(10)6-12(8)7-11(13)14/h2-5,8H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid?
2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid has a molecular weight of 191.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1,3-dihydroisoindol-2-yl)acetic acid is sourced from PubChem (CID 126989453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).