2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid

C17H14N2O2 — CID 107106197

IUPAC2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCc1cccc(C#N)c1N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C17H14N2O2/c1-11-3-2-4-13(8-18)16(11)19-9-14-6-5-12(17(20)21)7-15(14)10-19/h2-7H,9-10H2,1H3,(H,20,21)
InChIKeyUCHPTEMJQBWWHL-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.09
Rot. Bonds2

About 2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 107106197) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID107106197
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCc1cccc(C#N)c1N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C17H14N2O2/c1-11-3-2-4-13(8-18)16(11)19-9-14-6-5-12(17(20)21)7-15(14)10-19/h2-7H,9-10H2,1H3,(H,20,21)
InChIKeyUCHPTEMJQBWWHL-UHFFFAOYSA-N
XLogP3.09
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163978
2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107275649
3-[1-(2-cyano-6-methylphenyl)piperidin-4-yl]propanoic acid
CID 107106077
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
CID 107106014
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
CID 107107056
2-(4-formylpiperidin-1-yl)-3-methylbenzonitrile
CID 107111828
2-(3-methyl-4-pyridinyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363510
3-cyano-4-methylbenzoic acid
CID 10012188
2-[4-(1-cyanoethyl)piperazin-1-yl]-3-methylbenzonitrile
CID 107106229
3-methyl-2-(3-methylpiperazin-1-yl)benzonitrile
CID 107111425
3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 107106787

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 107106197) is 2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid is Cc1cccc(C#N)c1N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is UCHPTEMJQBWWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-11-3-2-4-13(8-18)16(11)19-9-14-6-5-12(17(20)21)7-15(14)10-19/h2-7H,9-10H2,1H3,(H,20,21).
What are the key properties of 2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 107106197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).