3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one

C12H14FIN2O — CID 79291171

IUPAC3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one
SMILESCCCCC1Nc2cc(F)c(I)cc2NC1=O
InChIInChI=1S/C12H14FIN2O/c1-2-3-4-9-12(17)16-11-6-8(14)7(13)5-10(11)15-9/h5-6,9,15H,2-4H2,1H3,(H,16,17)
InChIKeyJGPCZNHZQYQZJG-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.35
Rot. Bonds3

About 3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one

3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 79291171) has the molecular formula C12H14FIN2O and a molecular weight of 348.16 g/mol. Its IUPAC name is 3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID79291171
Molecular FormulaC12H14FIN2O
Molecular Weight348.16 g/mol
Exact Mass348.01
IUPAC Name3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one
SMILESCCCCC1Nc2cc(F)c(I)cc2NC1=O
InChIInChI=1S/C12H14FIN2O/c1-2-3-4-9-12(17)16-11-6-8(14)7(13)5-10(11)15-9/h5-6,9,15H,2-4H2,1H3,(H,16,17)
InChIKeyJGPCZNHZQYQZJG-UHFFFAOYSA-N
XLogP3.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one (CID 79291171) is 3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one is CCCCC1Nc2cc(F)c(I)cc2NC1=O.
What is the InChIKey of 3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is JGPCZNHZQYQZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FIN2O/c1-2-3-4-9-12(17)16-11-6-8(14)7(13)5-10(11)15-9/h5-6,9,15H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one?
3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 348.16 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-fluoro-7-iodo-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 79291171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).