2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione

C14H12N2O2 — CID 142967069

IUPAC2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione
SMILESNC1=CC=C(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C14H12N2O2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-5,7H,6,8,15H2
InChIKeyXVQDZBUGJQKWNZ-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.80
Rot. Bonds1

About 2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione

2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione (PubChem CID 142967069) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione
PubChem CID142967069
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione
SMILESNC1=CC=C(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C14H12N2O2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-5,7H,6,8,15H2
InChIKeyXVQDZBUGJQKWNZ-UHFFFAOYSA-N
XLogP1.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-(2-aminophenyl)isoindole-1,3-dione;hydrate
CID 45045681
2-(4,6-diamino-1,3,5-triazin-2-yl)isoindole-1,3-dione
CID 4149884
2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044
2-[3-(1,3-dioxoisoindol-2-yl)-1,4-dioxonaphthalen-2-yl]isoindole-1,3-dione
CID 13330620
2-(4-amino-2,6-difluorophenyl)isoindole-1,3-dione
CID 58758353
2-[6-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]isoindole-1,3-dione
CID 555038
2-(5-amino-2-pyridinyl)isoindole-1,3-dione
CID 55127187
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
2-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)isoindole-1,3-dione
CID 19733884
2-pyrimidin-2-ylisoindole-1,3-dione
CID 660266
2-(2,6-diaminopyrimidin-4-yl)isoindole-1,3-dione
CID 100984720

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione (CID 142967069) is 2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione is NC1=CC=C(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione?
The InChIKey is XVQDZBUGJQKWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-5,7H,6,8,15H2.
What are the key properties of 2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione?
2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione has a molecular weight of 240.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexa-1,3-dien-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 142967069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).