4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

C17H12ClN3O3 — CID 53101051

IUPAC4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C17H12ClN3O3/c18-12-5-3-4-11(8-12)17-19-15(24-20-17)9-21-13-6-1-2-7-14(13)23-10-16(21)22/h1-8H,9-10H2
InChIKeyDKGNVZCCGONMPI-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.32
Rot. Bonds3

About 4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 53101051) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is 4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID53101051
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC Name4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1Cc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C17H12ClN3O3/c18-12-5-3-4-11(8-12)17-19-15(24-20-17)9-21-13-6-1-2-7-14(13)23-10-16(21)22/h1-8H,9-10H2
InChIKeyDKGNVZCCGONMPI-UHFFFAOYSA-N
XLogP3.32
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 53101051) is 4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1Cc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is DKGNVZCCGONMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c18-12-5-3-4-11(8-12)17-19-15(24-20-17)9-21-13-6-1-2-7-14(13)23-10-16(21)22/h1-8H,9-10H2.
What are the key properties of 4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 341.75 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 53101051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).