2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione

C13H8BrN3O2 — CID 79767536

IUPAC2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione
SMILESNc1cc(N2C(=O)c3ccncc3C2=O)ccc1Br
InChIInChI=1S/C13H8BrN3O2/c14-10-2-1-7(5-11(10)15)17-12(18)8-3-4-16-6-9(8)13(17)19/h1-6H,15H2
InChIKeyKNHJKSXFZDUAPO-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.23
Rot. Bonds1

About 2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione

2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 79767536) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID79767536
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione
SMILESNc1cc(N2C(=O)c3ccncc3C2=O)ccc1Br
InChIInChI=1S/C13H8BrN3O2/c14-10-2-1-7(5-11(10)15)17-12(18)8-3-4-16-6-9(8)13(17)19/h1-6H,15H2
InChIKeyKNHJKSXFZDUAPO-UHFFFAOYSA-N
XLogP2.23
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione (CID 79767536) is 2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione is Nc1cc(N2C(=O)c3ccncc3C2=O)ccc1Br.
What is the InChIKey of 2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is KNHJKSXFZDUAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-10-2-1-7(5-11(10)15)17-12(18)8-3-4-16-6-9(8)13(17)19/h1-6H,15H2.
What are the key properties of 2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione?
2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 318.13 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-bromophenyl)pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 79767536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).