2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione

C14H8Cl2N2O2 — CID 154274097

IUPAC2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione
SMILESNc1ccc(N2C(=O)c3c(Cl)ccc(Cl)c3C2=O)cc1
InChIInChI=1S/C14H8Cl2N2O2/c15-9-5-6-10(16)12-11(9)13(19)18(14(12)20)8-3-1-7(17)2-4-8/h1-6H,17H2
InChIKeyNPQZGLCYEDPVHK-UHFFFAOYSA-N
MW307.14 g/mol
LogP3.38
Rot. Bonds1

About 2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione

2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione (PubChem CID 154274097) has the molecular formula C14H8Cl2N2O2 and a molecular weight of 307.14 g/mol. Its IUPAC name is 2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione
PubChem CID154274097
Molecular FormulaC14H8Cl2N2O2
Molecular Weight307.14 g/mol
Exact Mass306.00
IUPAC Name2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione
SMILESNc1ccc(N2C(=O)c3c(Cl)ccc(Cl)c3C2=O)cc1
InChIInChI=1S/C14H8Cl2N2O2/c15-9-5-6-10(16)12-11(9)13(19)18(14(12)20)8-3-1-7(17)2-4-8/h1-6H,17H2
InChIKeyNPQZGLCYEDPVHK-UHFFFAOYSA-N
XLogP3.38
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-4,7-dimethoxyisoindole-1,3-dione
CID 10447388
2-(5-amino-2-chlorophenyl)-4,7-dimethylisoindole-1,3-dione
CID 103429554
ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate
CID 59549947
1-(4-amino-2,6-dichlorophenyl)pyrrolidine-2,5-dione;1-(4-aminophenyl)pyrrolidine-2,5-dione
CID 159530815
5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2,5-dichlorophenyl]phenyl]isoindole-1,3-dione
CID 171043321
1-(4-aminophenyl)-3,4-bis(2,4,5-trimethylthiophen-3-yl)pyrrole-2,5-dione
CID 102272915
4,5,6,7-tetrachloro-2-[4-[4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)benzoyl]phenyl]isoindole-1,3-dione
CID 154629579
4-[13-(4-aminophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 118136407
(5R)-3-(4-aminophenyl)-5-(2-chlorophenyl)imidazolidine-2,4-dione
CID 107432743
5-(4-aminophenyl)-2-[4-[4-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]-2-chlorophenyl]sulfonyl-3-chlorophenyl]isoindole-1,3-dione
CID 171043271
2-(4-hydroxyphenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430852
ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate
CID 143626551

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione?
The IUPAC name of 2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione (CID 154274097) is 2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione?
The canonical SMILES for 2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione is Nc1ccc(N2C(=O)c3c(Cl)ccc(Cl)c3C2=O)cc1.
What is the InChIKey of 2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione?
The InChIKey is NPQZGLCYEDPVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O2/c15-9-5-6-10(16)12-11(9)13(19)18(14(12)20)8-3-1-7(17)2-4-8/h1-6H,17H2.
What are the key properties of 2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione?
2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione has a molecular weight of 307.14 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione is sourced from PubChem (CID 154274097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).