2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione

C16H15N3O2 — CID 5349189

IUPAC2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione
SMILESCc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1C
InChIInChI=1S/C16H15N3O2/c1-10-8-12(11(2)18(10)3)9-17-19-15(20)13-6-4-5-7-14(13)16(19)21/h4-9H,1-3H3/b17-9+
InChIKeyXNTABOIXHCEBFK-RQZCQDPDSA-N
MW281.31 g/mol
LogP2.27
Rot. Bonds2

About 2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione

2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione (PubChem CID 5349189) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione
PubChem CID5349189
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione
SMILESCc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1C
InChIInChI=1S/C16H15N3O2/c1-10-8-12(11(2)18(10)3)9-17-19-15(20)13-6-4-5-7-14(13)16(19)21/h4-9H,1-3H3/b17-9+
InChIKeyXNTABOIXHCEBFK-RQZCQDPDSA-N
XLogP2.27
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione (CID 5349189) is 2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione is Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1C.
What is the InChIKey of 2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione?
The InChIKey is XNTABOIXHCEBFK-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10-8-12(11(2)18(10)3)9-17-19-15(20)13-6-4-5-7-14(13)16(19)21/h4-9H,1-3H3/b17-9+.
What are the key properties of 2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione?
2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1,2,5-trimethylpyrrol-3-yl)methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 5349189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).