6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione

C20H11N3O3 — CID 649463

IUPAC6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C20H11N3O3/c24-19-14-7-4-10-21-17(14)20(25)23(19)13-6-3-5-12(11-13)18-22-15-8-1-2-9-16(15)26-18/h1-11H
InChIKeyDJJHOAXPBRBBGN-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.69
Rot. Bonds2

About 6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 649463) has the molecular formula C20H11N3O3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID649463
Molecular FormulaC20H11N3O3
Molecular Weight341.33 g/mol
Exact Mass341.08
IUPAC Name6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESO=C1c2cccnc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C20H11N3O3/c24-19-14-7-4-10-21-17(14)20(25)23(19)13-6-3-5-12(11-13)18-22-15-8-1-2-9-16(15)26-18/h1-11H
InChIKeyDJJHOAXPBRBBGN-UHFFFAOYSA-N
XLogP3.69
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 649463) is 6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione is O=C1c2cccnc2C(=O)N1c1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of 6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is DJJHOAXPBRBBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O3/c24-19-14-7-4-10-21-17(14)20(25)23(19)13-6-3-5-12(11-13)18-22-15-8-1-2-9-16(15)26-18/h1-11H.
What are the key properties of 6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 341.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 649463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).