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

C12H13ClN2O2 — CID 2487335

IUPAC4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CCl
InChIInChI=1S/C12H13ClN2O2/c1-12(2)11(17)14-8-5-3-4-6-9(8)15(12)10(16)7-13/h3-6H,7H2,1-2H3,(H,14,17)
InChIKeyCZNFMSHZFNILJL-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.99
Rot. Bonds1

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

4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 2487335) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID2487335
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CCl
InChIInChI=1S/C12H13ClN2O2/c1-12(2)11(17)14-8-5-3-4-6-9(8)15(12)10(16)7-13/h3-6H,7H2,1-2H3,(H,14,17)
InChIKeyCZNFMSHZFNILJL-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.99
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)-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one (CID 2487335) is 4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)CCl.
What is the InChIKey of 4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is CZNFMSHZFNILJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(2)11(17)14-8-5-3-4-6-9(8)15(12)10(16)7-13/h3-6H,7H2,1-2H3,(H,14,17).
What are the key properties of 4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one?
4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 252.70 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroacetyl)-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 2487335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).