2-(2-aminophenyl)isoindole-1,3-dione;hydrate

C14H12N2O3 — CID 45045681

IUPAC2-(2-aminophenyl)isoindole-1,3-dione;hydrate
SMILESNc1ccccc1N1C(=O)c2ccccc2C1=O.O
InChIInChI=1S/C14H10N2O2.H2O/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18;/h1-8H,15H2;1H2
InChIKeyANINSDXPPGIZFS-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.24
Rot. Bonds1

About 2-(2-aminophenyl)isoindole-1,3-dione;hydrate

2-(2-aminophenyl)isoindole-1,3-dione;hydrate (PubChem CID 45045681) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-(2-aminophenyl)isoindole-1,3-dione;hydrate.

Molecular Properties

Compound Name2-(2-aminophenyl)isoindole-1,3-dione;hydrate
PubChem CID45045681
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name2-(2-aminophenyl)isoindole-1,3-dione;hydrate
SMILESNc1ccccc1N1C(=O)c2ccccc2C1=O.O
InChIInChI=1S/C14H10N2O2.H2O/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18;/h1-8H,15H2;1H2
InChIKeyANINSDXPPGIZFS-UHFFFAOYSA-N
XLogP1.24
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.24
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

6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 126549663
2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044
3-(2-aminophenyl)-8-hydroxy-3-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-2,4,10-trione
CID 23072378
4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione
CID 86189271
5-(4-aminophenyl)-2-[2-[2-[5-(4-aminophenyl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione
CID 171043216
1-(2-aminophenyl)azepane-2,7-dione
CID 43446671
2-[2-(difluoromethyl)phenyl]isoindole-1,3-dione
CID 168518946
4-(2-aminophenyl)morpholine-3,5-dione
CID 61326987
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-(3-fluoro-2-iodophenyl)isoindole-1,3-dione
CID 114259645
5-amino-2-(2-fluorophenyl)isoindole-1,3-dione
CID 28773180
2-(1,3-dioxoisoindol-4-yl)isoindole-1,3-dione
CID 13202311

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)isoindole-1,3-dione;hydrate?
The IUPAC name of 2-(2-aminophenyl)isoindole-1,3-dione;hydrate (CID 45045681) is 2-(2-aminophenyl)isoindole-1,3-dione;hydrate.
What is the SMILES notation for 2-(2-aminophenyl)isoindole-1,3-dione;hydrate?
The canonical SMILES for 2-(2-aminophenyl)isoindole-1,3-dione;hydrate is Nc1ccccc1N1C(=O)c2ccccc2C1=O.O.
What is the InChIKey of 2-(2-aminophenyl)isoindole-1,3-dione;hydrate?
The InChIKey is ANINSDXPPGIZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2.H2O/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18;/h1-8H,15H2;1H2.
What are the key properties of 2-(2-aminophenyl)isoindole-1,3-dione;hydrate?
2-(2-aminophenyl)isoindole-1,3-dione;hydrate has a molecular weight of 256.26 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)isoindole-1,3-dione;hydrate is sourced from PubChem (CID 45045681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).