6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione

C16H11N3O2 — CID 60999082

IUPAC6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESNCC#Cc1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C16H11N3O2/c17-8-2-5-11-4-1-6-12(10-11)19-15(20)13-7-3-9-18-14(13)16(19)21/h1,3-4,6-7,9-10H,8,17H2
InChIKeyDUJNMXIPRVYSEU-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.19
Rot. Bonds1

About 6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 60999082) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID60999082
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESNCC#Cc1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIInChI=1S/C16H11N3O2/c17-8-2-5-11-4-1-6-12(10-11)19-15(20)13-7-3-9-18-14(13)16(19)21/h1,3-4,6-7,9-10H,8,17H2
InChIKeyDUJNMXIPRVYSEU-UHFFFAOYSA-N
XLogP1.19
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 60999082) is 6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione is NCC#Cc1cccc(N2C(=O)c3cccnc3C2=O)c1.
What is the InChIKey of 6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is DUJNMXIPRVYSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-8-2-5-11-4-1-6-12(10-11)19-15(20)13-7-3-9-18-14(13)16(19)21/h1,3-4,6-7,9-10H,8,17H2.
What are the key properties of 6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 277.28 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-aminoprop-1-ynyl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 60999082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).