4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione

C16H14N2O3 — CID 115466124

IUPAC4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C1CCCc3occc31)C2=O
InChIInChI=1S/C16H14N2O3/c17-11-4-1-3-10-14(11)16(20)18(15(10)19)12-5-2-6-13-9(12)7-8-21-13/h1,3-4,7-8,12H,2,5-6,17H2
InChIKeyUVFFYNPWYJARCU-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.54
Rot. Bonds1

About 4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione

4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione (PubChem CID 115466124) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione
PubChem CID115466124
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C1CCCc3occc31)C2=O
InChIInChI=1S/C16H14N2O3/c17-11-4-1-3-10-14(11)16(20)18(15(10)19)12-5-2-6-13-9(12)7-8-21-13/h1,3-4,7-8,12H,2,5-6,17H2
InChIKeyUVFFYNPWYJARCU-UHFFFAOYSA-N
XLogP2.54
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[(1R)-4-methylidene-2-oxocycloheptyl]isoindole-1,3-dione
CID 157438248
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
4-amino-2-[(3S)-7-methoxy-2-oxoazepan-3-yl]isoindole-1,3-dione
CID 145194146
3-(4-amino-3-methylidene-1-oxoisoindol-2-yl)piperidine-2,6-dione
CID 154595724
4-amino-2-(4-methylcyclohexyl)isoindole-1,3-dione
CID 43209492
4-amino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;4,7-diamino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4,7-dichloro-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159696058
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 158795821
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25135307
4-amino-2-(4,4-dimethylcycloheptyl)isoindole-1,3-dione
CID 65084134
4-amino-2-(2-aminocyclohexanecarbonyl)isoindole-1,3-dione
CID 64822356

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione?
The IUPAC name of 4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione (CID 115466124) is 4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione is Nc1cccc2c1C(=O)N(C1CCCc3occc31)C2=O.
What is the InChIKey of 4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione?
The InChIKey is UVFFYNPWYJARCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-11-4-1-3-10-14(11)16(20)18(15(10)19)12-5-2-6-13-9(12)7-8-21-13/h1,3-4,7-8,12H,2,5-6,17H2.
What are the key properties of 4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione?
4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione has a molecular weight of 282.30 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 115466124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).