6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid

C10H13NO2 — CID 156632377

IUPAC6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid
SMILESCC1Cc2c[nH]cc2C(C(=O)O)C1
InChIInChI=1S/C10H13NO2/c1-6-2-7-4-11-5-9(7)8(3-6)10(12)13/h4-6,8,11H,2-3H2,1H3,(H,12,13)
InChIKeyBFQMVPDIAANMSL-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.77
Rot. Bonds1

About 6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid

6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid (PubChem CID 156632377) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid
PubChem CID156632377
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid
SMILESCC1Cc2c[nH]cc2C(C(=O)O)C1
InChIInChI=1S/C10H13NO2/c1-6-2-7-4-11-5-9(7)8(3-6)10(12)13/h4-6,8,11H,2-3H2,1H3,(H,12,13)
InChIKeyBFQMVPDIAANMSL-UHFFFAOYSA-N
XLogP1.77
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid?
The IUPAC name of 6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid (CID 156632377) is 6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid.
What is the SMILES notation for 6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid?
The canonical SMILES for 6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid is CC1Cc2c[nH]cc2C(C(=O)O)C1.
What is the InChIKey of 6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid?
The InChIKey is BFQMVPDIAANMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-2-7-4-11-5-9(7)8(3-6)10(12)13/h4-6,8,11H,2-3H2,1H3,(H,12,13).
What are the key properties of 6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid?
6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4,5,6,7-tetrahydro-2H-isoindole-4-carboxylic acid is sourced from PubChem (CID 156632377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).