[1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate

C11H11FN2O3 — CID 174979327

IUPAC[1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate
SMILESCC(F)(OC=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C11H11FN2O3/c1-11(12,17-7-15)14-6-10(16)13-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,13,16)
InChIKeyMCSQRRSSYQMZMX-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.26
Rot. Bonds3

About [1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate

[1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate (PubChem CID 174979327) has the molecular formula C11H11FN2O3 and a molecular weight of 238.22 g/mol. Its IUPAC name is [1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate.

Molecular Properties

Compound Name[1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate
PubChem CID174979327
Molecular FormulaC11H11FN2O3
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name[1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate
SMILESCC(F)(OC=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C11H11FN2O3/c1-11(12,17-7-15)14-6-10(16)13-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,13,16)
InChIKeyMCSQRRSSYQMZMX-UHFFFAOYSA-N
XLogP1.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate?
The IUPAC name of [1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate (CID 174979327) is [1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate.
What is the SMILES notation for [1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate?
The canonical SMILES for [1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate is CC(F)(OC=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of [1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate?
The InChIKey is MCSQRRSSYQMZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3/c1-11(12,17-7-15)14-6-10(16)13-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,13,16).
What are the key properties of [1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate?
[1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate has a molecular weight of 238.22 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluoro-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] formate is sourced from PubChem (CID 174979327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).