4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one

C12H11ClN4O2 — CID 106959167

IUPAC4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one
SMILESCC(Cl)c1nnc(N2CC(=O)Nc3ccccc32)o1
InChIInChI=1S/C12H11ClN4O2/c1-7(13)11-15-16-12(19-11)17-6-10(18)14-8-4-2-3-5-9(8)17/h2-5,7H,6H2,1H3,(H,14,18)
InChIKeyWTRKLFFQCAXEKP-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.46
Rot. Bonds2

About 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one

4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one (PubChem CID 106959167) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one
PubChem CID106959167
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one
SMILESCC(Cl)c1nnc(N2CC(=O)Nc3ccccc32)o1
InChIInChI=1S/C12H11ClN4O2/c1-7(13)11-15-16-12(19-11)17-6-10(18)14-8-4-2-3-5-9(8)17/h2-5,7H,6H2,1H3,(H,14,18)
InChIKeyWTRKLFFQCAXEKP-UHFFFAOYSA-N
XLogP2.46
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one (CID 106959167) is 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one is CC(Cl)c1nnc(N2CC(=O)Nc3ccccc32)o1.
What is the InChIKey of 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is WTRKLFFQCAXEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-7(13)11-15-16-12(19-11)17-6-10(18)14-8-4-2-3-5-9(8)17/h2-5,7H,6H2,1H3,(H,14,18).
What are the key properties of 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one?
4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 278.70 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-chloroethyl)-1,3,4-oxadiazol-2-yl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 106959167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).