3-methyl-1H-isoindole-1-carboxylic acid

C10H9NO2 — CID 24972094

IUPAC3-methyl-1H-isoindole-1-carboxylic acid
SMILESCC1=NC(C(=O)O)c2ccccc21
InChIInChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)9(11-6)10(12)13/h2-5,9H,1H3,(H,12,13)
InChIKeyZYHTVJDTZRZUAW-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.63
Rot. Bonds1

About 3-methyl-1H-isoindole-1-carboxylic acid

3-methyl-1H-isoindole-1-carboxylic acid (PubChem CID 24972094) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-methyl-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1H-isoindole-1-carboxylic acid
PubChem CID24972094
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-methyl-1H-isoindole-1-carboxylic acid
SMILESCC1=NC(C(=O)O)c2ccccc21
InChIInChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)9(11-6)10(12)13/h2-5,9H,1H3,(H,12,13)
InChIKeyZYHTVJDTZRZUAW-UHFFFAOYSA-N
XLogP1.63
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-isoindole-1-carboxylic acid?
The IUPAC name of 3-methyl-1H-isoindole-1-carboxylic acid (CID 24972094) is 3-methyl-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1H-isoindole-1-carboxylic acid?
The canonical SMILES for 3-methyl-1H-isoindole-1-carboxylic acid is CC1=NC(C(=O)O)c2ccccc21.
What is the InChIKey of 3-methyl-1H-isoindole-1-carboxylic acid?
The InChIKey is ZYHTVJDTZRZUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)9(11-6)10(12)13/h2-5,9H,1H3,(H,12,13).
What are the key properties of 3-methyl-1H-isoindole-1-carboxylic acid?
3-methyl-1H-isoindole-1-carboxylic acid has a molecular weight of 175.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 24972094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).