2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid

C11H13NO4 — CID 20726571

IUPAC2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid
SMILESCN1C(=O)C2CC=CC(CC(=O)O)C2C1=O
InChIInChI=1S/C11H13NO4/c1-12-10(15)7-4-2-3-6(5-8(13)14)9(7)11(12)16/h2-3,6-7,9H,4-5H2,1H3,(H,13,14)
InChIKeyJIZMWLRGDCGCBG-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.27
Rot. Bonds2

About 2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid

2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid (PubChem CID 20726571) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid
PubChem CID20726571
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid
SMILESCN1C(=O)C2CC=CC(CC(=O)O)C2C1=O
InChIInChI=1S/C11H13NO4/c1-12-10(15)7-4-2-3-6(5-8(13)14)9(7)11(12)16/h2-3,6-7,9H,4-5H2,1H3,(H,13,14)
InChIKeyJIZMWLRGDCGCBG-UHFFFAOYSA-N
XLogP0.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 99727
2,5-dimethyl-1,3-dioxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 45792356
5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 45792453
(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10899845
2-Ethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 131856954
(3aS,4R,5R,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893079
(3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893081
(3aS,4R,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477378
(3aS,4R,5S,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477379
(3aS,4S,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 124710509
(3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 124710510
(3aR,4S,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 124710511

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid?
The IUPAC name of 2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid (CID 20726571) is 2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid is CN1C(=O)C2CC=CC(CC(=O)O)C2C1=O.
What is the InChIKey of 2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid?
The InChIKey is JIZMWLRGDCGCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-12-10(15)7-4-2-3-6(5-8(13)14)9(7)11(12)16/h2-3,6-7,9H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid?
2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid has a molecular weight of 223.23 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid is sourced from PubChem (CID 20726571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).