[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate

C16H12N2O4 — CID 703427

IUPAC[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)c3cccc(N)c3C2=O)c1
InChIInChI=1S/C16H12N2O4/c1-9(19)22-11-5-2-4-10(8-11)18-15(20)12-6-3-7-13(17)14(12)16(18)21/h2-8H,17H2,1H3
InChIKeyZNIVUTSFGMRMOV-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.99
Rot. Bonds2

About [3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate

[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate (PubChem CID 703427) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is [3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate
PubChem CID703427
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)c3cccc(N)c3C2=O)c1
InChIInChI=1S/C16H12N2O4/c1-9(19)22-11-5-2-4-10(8-11)18-15(20)12-6-3-7-13(17)14(12)16(18)21/h2-8H,17H2,1H3
InChIKeyZNIVUTSFGMRMOV-UHFFFAOYSA-N
XLogP1.99
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 3092594
4-amino-2-(4-bromo-3-methylphenyl)isoindole-1,3-dione
CID 23825763
[3-(1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 3839214
[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
CID 761230
4-amino-2-(3-amino-4-fluorophenyl)isoindole-1,3-dione
CID 139787302
[3-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]phenyl] acetate
CID 7030872
[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659
[3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1367697
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] acetate
CID 11881589
4-amino-2-(4-iodophenyl)isoindole-1,3-dione
CID 28976688
[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1342600

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The IUPAC name of [3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate (CID 703427) is [3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)c3cccc(N)c3C2=O)c1.
What is the InChIKey of [3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The InChIKey is ZNIVUTSFGMRMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-9(19)22-11-5-2-4-10(8-11)18-15(20)12-6-3-7-13(17)14(12)16(18)21/h2-8H,17H2,1H3.
What are the key properties of [3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate?
[3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate has a molecular weight of 296.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-1,3-dioxoisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 703427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).