3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid

C10H11NO2 — CID 130040150

IUPAC3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
SMILESCC1NCc2cccc(C(=O)O)c21
InChIInChI=1S/C10H11NO2/c1-6-9-7(5-11-6)3-2-4-8(9)10(12)13/h2-4,6,11H,5H2,1H3,(H,12,13)
InChIKeyUMJWKAFSCFEGCB-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.55
Rot. Bonds1

About 3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid

3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid (PubChem CID 130040150) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
PubChem CID130040150
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
SMILESCC1NCc2cccc(C(=O)O)c21
InChIInChI=1S/C10H11NO2/c1-6-9-7(5-11-6)3-2-4-8(9)10(12)13/h2-4,6,11H,5H2,1H3,(H,12,13)
InChIKeyUMJWKAFSCFEGCB-UHFFFAOYSA-N
XLogP1.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
CID 130650466
(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 121229284
(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
CID 130904182
(1S)-7-methyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130739668
9,10-dihydroanthracene-1,5-dicarboxylic acid
CID 69239993
(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 131036761
(1R)-7-chloro-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 130707262
3-methyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 83980285
2-(azetidin-2-yl)-3-fluorobenzoic acid
CID 55297953
spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-5-carboxylic acid;hydrochloride
CID 134691883
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
9,10-dihydroanthracene-1-carboxylic acid
CID 22643690

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid?
The IUPAC name of 3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid (CID 130040150) is 3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid is CC1NCc2cccc(C(=O)O)c21.
What is the InChIKey of 3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid?
The InChIKey is UMJWKAFSCFEGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-6-9-7(5-11-6)3-2-4-8(9)10(12)13/h2-4,6,11H,5H2,1H3,(H,12,13).
What are the key properties of 3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid?
3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid has a molecular weight of 177.20 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3-dihydro-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 130040150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).