4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one

C14H10Cl2N2O — CID 82165835

IUPAC4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one
SMILESNc1cccc2c1CN(c1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C14H10Cl2N2O/c15-11-5-4-8(6-12(11)16)18-7-10-9(14(18)19)2-1-3-13(10)17/h1-6H,7,17H2
InChIKeyGJLWWINRCQTIGB-UHFFFAOYSA-N
MW293.15 g/mol
LogP3.74
Rot. Bonds1

About 4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one

4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one (PubChem CID 82165835) has the molecular formula C14H10Cl2N2O and a molecular weight of 293.15 g/mol. Its IUPAC name is 4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one
PubChem CID82165835
Molecular FormulaC14H10Cl2N2O
Molecular Weight293.15 g/mol
Exact Mass292.02
IUPAC Name4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one
SMILESNc1cccc2c1CN(c1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C14H10Cl2N2O/c15-11-5-4-8(6-12(11)16)18-7-10-9(14(18)19)2-1-3-13(10)17/h1-6H,7,17H2
InChIKeyGJLWWINRCQTIGB-UHFFFAOYSA-N
XLogP3.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one (CID 82165835) is 4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one is Nc1cccc2c1CN(c1ccc(Cl)c(Cl)c1)C2=O.
What is the InChIKey of 4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one?
The InChIKey is GJLWWINRCQTIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O/c15-11-5-4-8(6-12(11)16)18-7-10-9(14(18)19)2-1-3-13(10)17/h1-6H,7,17H2.
What are the key properties of 4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one?
4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one has a molecular weight of 293.15 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one is sourced from PubChem (CID 82165835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).