3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid

C10H11NO4 — CID 22902202

IUPAC3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid
SMILESO=C(O)N1CC2C=CC=CC2(C(=O)O)C1
InChIInChI=1S/C10H11NO4/c12-8(13)10-4-2-1-3-7(10)5-11(6-10)9(14)15/h1-4,7H,5-6H2,(H,12,13)(H,14,15)
InChIKeyVSOFNTUVUYQKBG-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.79
Rot. Bonds1

About 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid

3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid (PubChem CID 22902202) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid.

Molecular Properties

Compound Name3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid
PubChem CID22902202
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid
SMILESO=C(O)N1CC2C=CC=CC2(C(=O)O)C1
InChIInChI=1S/C10H11NO4/c12-8(13)10-4-2-1-3-7(10)5-11(6-10)9(14)15/h1-4,7H,5-6H2,(H,12,13)(H,14,15)
InChIKeyVSOFNTUVUYQKBG-UHFFFAOYSA-N
XLogP0.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3a-O-ethyl 2-O-methyl 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylate
CID 22902220
8-Azabicyclo[4.3.0]nona-2,4-diene-1,8-dicarboxylic acid 8-methyl ester
CID 54525274
7-methyl-3,6-dihydro-2H-indole-1,7-dicarboxylic acid
CID 67533194
(3aR,7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
CID 67726990
(7aR)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
CID 67726991
(3aS,7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
CID 67727584
(7aS)-2-methoxycarbonyl-3,7a-dihydro-1H-isoindole-3a-carboxylic acid
CID 67727585
3-(1,3-Dioxo-3a,7a-dihydroisoindol-2-yl)propanoic acid
CID 67979117
(3aS,7aS)-3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid
CID 140056455
(3aR,7aR)-3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid
CID 140056457
1-(Pyrrolidine-1-carbonyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 151354845
3H-isoindole-2,3a-dicarboxylic acid
CID 152711168

Frequently Asked Questions

What is the IUPAC name of 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid?
The IUPAC name of 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid (CID 22902202) is 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid.
What is the SMILES notation for 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid?
The canonical SMILES for 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid is O=C(O)N1CC2C=CC=CC2(C(=O)O)C1.
What is the InChIKey of 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid?
The InChIKey is VSOFNTUVUYQKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c12-8(13)10-4-2-1-3-7(10)5-11(6-10)9(14)15/h1-4,7H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid?
3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7a-dihydro-1H-isoindole-2,3a-dicarboxylic acid is sourced from PubChem (CID 22902202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).