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

C16H11BrN2O2 — CID 107275649

IUPAC2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESN#Cc1ccc(N2Cc3ccc(C(=O)O)cc3C2)cc1Br
InChIInChI=1S/C16H11BrN2O2/c17-15-6-14(4-3-11(15)7-18)19-8-12-2-1-10(16(20)21)5-13(12)9-19/h1-6H,8-9H2,(H,20,21)
InChIKeyHMOYTKHDXPZYLH-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.54
Rot. Bonds2

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

2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 107275649) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID107275649
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESN#Cc1ccc(N2Cc3ccc(C(=O)O)cc3C2)cc1Br
InChIInChI=1S/C16H11BrN2O2/c17-15-6-14(4-3-11(15)7-18)19-8-12-2-1-10(16(20)21)5-13(12)9-19/h1-6H,8-9H2,(H,20,21)
InChIKeyHMOYTKHDXPZYLH-UHFFFAOYSA-N
XLogP3.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107106197
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
1-(3-bromo-4-cyanophenyl)piperidine-2-carboxylic acid
CID 107275315
2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 107276523
2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163978
2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 107276344
2-[1-(3-bromo-4-cyanophenyl)piperidin-4-yl]acetamide
CID 107276144
1-(3-bromo-4-cyanophenyl)piperidine-3-carboxamide
CID 107275706
1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107275319
1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid
CID 107281325
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 107275649) is 2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid is N#Cc1ccc(N2Cc3ccc(C(=O)O)cc3C2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is HMOYTKHDXPZYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-15-6-14(4-3-11(15)7-18)19-8-12-2-1-10(16(20)21)5-13(12)9-19/h1-6H,8-9H2,(H,20,21).
What are the key properties of 2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 107275649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).