1,3,4,5-tetrahydroisoindole-2-carboxylic acid

C9H11NO2 — CID 142685749

IUPAC1,3,4,5-tetrahydroisoindole-2-carboxylic acid
SMILESO=C(O)N1CC2=C(CCC=C2)C1
InChIInChI=1S/C9H11NO2/c11-9(12)10-5-7-3-1-2-4-8(7)6-10/h1,3H,2,4-6H2,(H,11,12)
InChIKeyQJASFMVTQNTAKK-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.63
Rot. Bonds

About 1,3,4,5-tetrahydroisoindole-2-carboxylic acid

1,3,4,5-tetrahydroisoindole-2-carboxylic acid (PubChem CID 142685749) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1,3,4,5-tetrahydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name1,3,4,5-tetrahydroisoindole-2-carboxylic acid
PubChem CID142685749
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1,3,4,5-tetrahydroisoindole-2-carboxylic acid
SMILESO=C(O)N1CC2=C(CCC=C2)C1
InChIInChI=1S/C9H11NO2/c11-9(12)10-5-7-3-1-2-4-8(7)6-10/h1,3H,2,4-6H2,(H,11,12)
InChIKeyQJASFMVTQNTAKK-UHFFFAOYSA-N
XLogP1.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-Carboxy tetrahydro-isoquinoline
CID 66881970
4-Fluoro-1,3,5,6-tetrahydroisoindole-2-carboxylic acid
CID 70231711
4-Fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid
CID 70309173
Methyl 4-fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylate
CID 70314202
(4E,6Z)-4-fluoro-8-methylidene-3,9-dihydro-2H-azonine-1-carboxylic acid
CID 89701544
7-Fluoro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid
CID 145511313
(5E)-5-(2,2,2-trifluoroethylidene)-3,4-dihydro-2H-indole-1-carboxylic acid
CID 150003833
2,4,5,6-Tetrahydroindole-1-carboxylic acid
CID 20501559
4-(1-carboxy-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridine-1-carboxylic acid
CID 67187864
3,5-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69469866
7-Chloro-1,3,4,5-tetrahydroisoindole-2-carboxylic acid
CID 70296799
1,2,3,3a,4a,5-Hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 71117547

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
The IUPAC name of 1,3,4,5-tetrahydroisoindole-2-carboxylic acid (CID 142685749) is 1,3,4,5-tetrahydroisoindole-2-carboxylic acid.
What is the SMILES notation for 1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
The canonical SMILES for 1,3,4,5-tetrahydroisoindole-2-carboxylic acid is O=C(O)N1CC2=C(CCC=C2)C1.
What is the InChIKey of 1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
The InChIKey is QJASFMVTQNTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-9(12)10-5-7-3-1-2-4-8(7)6-10/h1,3H,2,4-6H2,(H,11,12).
What are the key properties of 1,3,4,5-tetrahydroisoindole-2-carboxylic acid?
1,3,4,5-tetrahydroisoindole-2-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 142685749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).