3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one

C13H12F2N2O — CID 118203406

IUPAC3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one
SMILESC=CCC(F)(F)c1nc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C13H12F2N2O/c1-3-6-13(14,15)11-12(18)17-9-5-4-8(2)7-10(9)16-11/h3-5,7H,1,6H2,2H3,(H,17,18)
InChIKeyVCNHETDLORGJED-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.90
Rot. Bonds3

About 3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one

3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one (PubChem CID 118203406) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one
PubChem CID118203406
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one
SMILESC=CCC(F)(F)c1nc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C13H12F2N2O/c1-3-6-13(14,15)11-12(18)17-9-5-4-8(2)7-10(9)16-11/h3-5,7H,1,6H2,2H3,(H,17,18)
InChIKeyVCNHETDLORGJED-UHFFFAOYSA-N
XLogP2.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one?
The IUPAC name of 3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one (CID 118203406) is 3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one?
The canonical SMILES for 3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one is C=CCC(F)(F)c1nc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one?
The InChIKey is VCNHETDLORGJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-3-6-13(14,15)11-12(18)17-9-5-4-8(2)7-10(9)16-11/h3-5,7H,1,6H2,2H3,(H,17,18).
What are the key properties of 3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one?
3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one has a molecular weight of 250.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluorobut-3-enyl)-6-methyl-1H-quinoxalin-2-one is sourced from PubChem (CID 118203406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).