2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione

C11H8N5O2- — CID 7129233

IUPAC2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnn[n-]1
InChIInChI=1S/C11H8N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2/q-1
InChIKeyJVMRTKQCRGGQIF-UHFFFAOYSA-N
MW242.22 g/mol
LogP-0.33
Rot. Bonds3

About 2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione

2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione (PubChem CID 7129233) has the molecular formula C11H8N5O2- and a molecular weight of 242.22 g/mol. Its IUPAC name is 2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione
PubChem CID7129233
Molecular FormulaC11H8N5O2-
Molecular Weight242.22 g/mol
Exact Mass242.07
IUPAC Name2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnn[n-]1
InChIInChI=1S/C11H8N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2/q-1
InChIKeyJVMRTKQCRGGQIF-UHFFFAOYSA-N
XLogP-0.33
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-tetrazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1289593
2-{[(1s)-2-{[(1r,2s)-2-(1h-Tetrazol-5-Yl)cyclohexyl]carbonyl}-1,2,3,4-Tetrahydroisoquinolin-1-Yl]methyl}-1h-Isoindole-1,3(2h)-Dione
CID 72771091
2-(3-azidopropyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 186456
N-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-(2-methyl-2H-tetraazol-5-yl)butyl]acetamide
CID 15944913
2-[4-[5-(4-Fluorophenyl)tetrazol-2-yl]butyl]isoindole-1,3-dione
CID 2525418
2-((5-Amino-1,3,4-thiadiazol-2-yl)methyl)isoindoline-1,3-dione
CID 4297216
N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide
CID 594690
2-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1H-isoindole-1,3(2H)-dione
CID 975560
2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1889721
2-[2-[2-[(4-Chlorophenyl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 4825949
3-[5-[2-(1,3-Dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]propanenitrile
CID 8520027
2-[(5-Tetrazolyl)methyl]isoindoline-1,3-dione
CID 15079202

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione (CID 7129233) is 2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nnn[n-]1.
What is the InChIKey of 2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione?
The InChIKey is JVMRTKQCRGGQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N5O2/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-12-14-15-13-9/h1-4H,5-6H2/q-1.
What are the key properties of 2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione?
2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione has a molecular weight of 242.22 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 7129233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).