4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one

C12H12ClFN2O2 — CID 52988151

IUPAC4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2cc(F)ccc2N1C(=O)CCl
InChIInChI=1S/C12H12ClFN2O2/c1-12(2)11(18)15-8-5-7(14)3-4-9(8)16(12)10(17)6-13/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyPGNMEEVIBHPLQN-UHFFFAOYSA-N
MW270.69 g/mol
LogP2.13
Rot. Bonds1

About 4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one

4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 52988151) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID52988151
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Name4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2cc(F)ccc2N1C(=O)CCl
InChIInChI=1S/C12H12ClFN2O2/c1-12(2)11(18)15-8-5-7(14)3-4-9(8)16(12)10(17)6-13/h3-5H,6H2,1-2H3,(H,15,18)
InChIKeyPGNMEEVIBHPLQN-UHFFFAOYSA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one (CID 52988151) is 4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2cc(F)ccc2N1C(=O)CCl.
What is the InChIKey of 4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is PGNMEEVIBHPLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c1-12(2)11(18)15-8-5-7(14)3-4-9(8)16(12)10(17)6-13/h3-5H,6H2,1-2H3,(H,15,18).
What are the key properties of 4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one?
4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 270.69 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-7-fluoro-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 52988151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).