3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile

C15H11N3O2 — CID 67643318

IUPAC3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile
SMILESN#CCCn1c(=O)c(=O)[nH]c2c3ccccc3ccc21
InChIInChI=1S/C15H11N3O2/c16-8-3-9-18-12-7-6-10-4-1-2-5-11(10)13(12)17-14(19)15(18)20/h1-2,4-7H,3,9H2,(H,17,19)
InChIKeyNQVDVOYQVULESU-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.76
Rot. Bonds2

About 3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile

3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile (PubChem CID 67643318) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile
PubChem CID67643318
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile
SMILESN#CCCn1c(=O)c(=O)[nH]c2c3ccccc3ccc21
InChIInChI=1S/C15H11N3O2/c16-8-3-9-18-12-7-6-10-4-1-2-5-11(10)13(12)17-14(19)15(18)20/h1-2,4-7H,3,9H2,(H,17,19)
InChIKeyNQVDVOYQVULESU-UHFFFAOYSA-N
XLogP1.76
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile?
The IUPAC name of 3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile (CID 67643318) is 3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile.
What is the SMILES notation for 3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile?
The canonical SMILES for 3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile is N#CCCn1c(=O)c(=O)[nH]c2c3ccccc3ccc21.
What is the InChIKey of 3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile?
The InChIKey is NQVDVOYQVULESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c16-8-3-9-18-12-7-6-10-4-1-2-5-11(10)13(12)17-14(19)15(18)20/h1-2,4-7H,3,9H2,(H,17,19).
What are the key properties of 3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile?
3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile has a molecular weight of 265.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)propanenitrile is sourced from PubChem (CID 67643318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).