2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione

C16H13ClN2O2 — CID 103429554

IUPAC2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(c1cc(N)ccc1Cl)C2=O
InChIInChI=1S/C16H13ClN2O2/c1-8-3-4-9(2)14-13(8)15(20)19(16(14)21)12-7-10(18)5-6-11(12)17/h3-7H,18H2,1-2H3
InChIKeyKAHJITKSJOMPFW-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.34
Rot. Bonds1

About 2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione

2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione (PubChem CID 103429554) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione
PubChem CID103429554
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione
SMILESCc1ccc(C)c2c1C(=O)N(c1cc(N)ccc1Cl)C2=O
InChIInChI=1S/C16H13ClN2O2/c1-8-3-4-9(2)14-13(8)15(20)19(16(14)21)12-7-10(18)5-6-11(12)17/h3-7H,18H2,1-2H3
InChIKeyKAHJITKSJOMPFW-UHFFFAOYSA-N
XLogP3.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-2-chlorophenyl)-4-methylpiperidine-2,6-dione
CID 62932936
2-(2-bromo-4-chlorophenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430565
5-(5-amino-2-methylphenyl)thieno[2,3-c]pyrrole-4,6-dione
CID 86734765
2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione
CID 154274097
1-(5-amino-2-methylphenyl)piperidine-2,6-dione
CID 28930804
2-(2-bromo-4-methylphenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430503
2-(5-amino-3-methyl-2-pyridinyl)-4,7-dimethylisoindole-1,3-dione
CID 103429584
4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)aniline
CID 82512473
5-amino-2-(5-fluoro-2-methylphenyl)isoindole-1,3-dione
CID 28773130
2-(2-bromo-5-fluorophenyl)-4,7-dimethylisoindole-1,3-dione
CID 107640958
4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline
CID 79688771
4-methyl-3-(2,3,5,6-tetrachlorophenyl)aniline
CID 55197696

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione?
The IUPAC name of 2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione (CID 103429554) is 2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione.
What is the SMILES notation for 2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione?
The canonical SMILES for 2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione is Cc1ccc(C)c2c1C(=O)N(c1cc(N)ccc1Cl)C2=O.
What is the InChIKey of 2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione?
The InChIKey is KAHJITKSJOMPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-8-3-4-9(2)14-13(8)15(20)19(16(14)21)12-7-10(18)5-6-11(12)17/h3-7H,18H2,1-2H3.
What are the key properties of 2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione?
2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione has a molecular weight of 300.75 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione is sourced from PubChem (CID 103429554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).