5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione

C18H13N5O2 — CID 22918438

IUPAC5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3ccccn3)c(Nc3ccccn3)cc21
InChIInChI=1S/C18H13N5O2/c24-17-11-9-13(21-15-5-1-3-7-19-15)14(10-12(11)18(25)23-17)22-16-6-2-4-8-20-16/h1-10H,(H,19,21)(H,20,22)(H,23,24,25)
InChIKeyANQXRZADOXGFJN-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.85
Rot. Bonds4

About 5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione

5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione (PubChem CID 22918438) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione
PubChem CID22918438
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Nc3ccccn3)c(Nc3ccccn3)cc21
InChIInChI=1S/C18H13N5O2/c24-17-11-9-13(21-15-5-1-3-7-19-15)14(10-12(11)18(25)23-17)22-16-6-2-4-8-20-16/h1-10H,(H,19,21)(H,20,22)(H,23,24,25)
InChIKeyANQXRZADOXGFJN-UHFFFAOYSA-N
XLogP2.85
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione?
The IUPAC name of 5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione (CID 22918438) is 5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione.
What is the SMILES notation for 5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione?
The canonical SMILES for 5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione is O=C1NC(=O)c2cc(Nc3ccccn3)c(Nc3ccccn3)cc21.
What is the InChIKey of 5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione?
The InChIKey is ANQXRZADOXGFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c24-17-11-9-13(21-15-5-1-3-7-19-15)14(10-12(11)18(25)23-17)22-16-6-2-4-8-20-16/h1-10H,(H,19,21)(H,20,22)(H,23,24,25).
What are the key properties of 5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione?
5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione has a molecular weight of 331.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(pyridin-2-ylamino)isoindole-1,3-dione is sourced from PubChem (CID 22918438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).