2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid

C17H23NO2 — CID 103999984

IUPAC2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCC1CCC(N2Cc3ccc(C(=O)O)cc3C2)CC1C
InChIInChI=1S/C17H23NO2/c1-11-3-6-16(7-12(11)2)18-9-14-5-4-13(17(19)20)8-15(14)10-18/h4-5,8,11-12,16H,3,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyJUQBMLGYQIDXAV-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.53
Rot. Bonds2

About 2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999984) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999984
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCC1CCC(N2Cc3ccc(C(=O)O)cc3C2)CC1C
InChIInChI=1S/C17H23NO2/c1-11-3-6-16(7-12(11)2)18-9-14-5-4-13(17(19)20)8-15(14)10-18/h4-5,8,11-12,16H,3,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyJUQBMLGYQIDXAV-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103999984) is 2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid is CC1CCC(N2Cc3ccc(C(=O)O)cc3C2)CC1C.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is JUQBMLGYQIDXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11-3-6-16(7-12(11)2)18-9-14-5-4-13(17(19)20)8-15(14)10-18/h4-5,8,11-12,16H,3,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).