2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid

C10H13NO2 — CID 83906304

IUPAC2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid
SMILESCn1cc2c(c1)C(C(=O)O)CCC2
InChIInChI=1S/C10H13NO2/c1-11-5-7-3-2-4-8(10(12)13)9(7)6-11/h5-6,8H,2-4H2,1H3,(H,12,13)
InChIKeyXJFLYIJIXQQVQJ-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.53
Rot. Bonds1

About 2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid

2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid (PubChem CID 83906304) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid
PubChem CID83906304
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid
SMILESCn1cc2c(c1)C(C(=O)O)CCC2
InChIInChI=1S/C10H13NO2/c1-11-5-7-3-2-4-8(10(12)13)9(7)6-11/h5-6,8H,2-4H2,1H3,(H,12,13)
InChIKeyXJFLYIJIXQQVQJ-UHFFFAOYSA-N
XLogP1.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid (CID 83906304) is 2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid is Cn1cc2c(c1)C(C(=O)O)CCC2.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid?
The InChIKey is XJFLYIJIXQQVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-11-5-7-3-2-4-8(10(12)13)9(7)6-11/h5-6,8H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid?
2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7-tetrahydroisoindole-4-carboxylic acid is sourced from PubChem (CID 83906304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).