3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one

C13H12F2N2O2 — CID 118180485

IUPAC3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one
SMILESC=CCC(F)(F)c1nc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C13H12F2N2O2/c1-3-6-13(14,15)11-12(18)17-10-7-8(19-2)4-5-9(10)16-11/h3-5,7H,1,6H2,2H3,(H,17,18)
InChIKeyZQLPAYJMUHSCBN-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.60
Rot. Bonds4

About 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one

3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one (PubChem CID 118180485) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one
PubChem CID118180485
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one
SMILESC=CCC(F)(F)c1nc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C13H12F2N2O2/c1-3-6-13(14,15)11-12(18)17-10-7-8(19-2)4-5-9(10)16-11/h3-5,7H,1,6H2,2H3,(H,17,18)
InChIKeyZQLPAYJMUHSCBN-UHFFFAOYSA-N
XLogP2.60
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one?
The IUPAC name of 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one (CID 118180485) is 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one is C=CCC(F)(F)c1nc2ccc(OC)cc2[nH]c1=O.
What is the InChIKey of 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one?
The InChIKey is ZQLPAYJMUHSCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-3-6-13(14,15)11-12(18)17-10-7-8(19-2)4-5-9(10)16-11/h3-5,7H,1,6H2,2H3,(H,17,18).
What are the key properties of 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one?
3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one has a molecular weight of 266.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluorobut-3-enyl)-7-methoxy-1H-quinoxalin-2-one is sourced from PubChem (CID 118180485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).