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

C18H15N3O3 — CID 53101046

IUPAC4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccccc1-c1noc(CN2C(=O)COc3ccccc32)n1
InChIInChI=1S/C18H15N3O3/c1-12-6-2-3-7-13(12)18-19-16(24-20-18)10-21-14-8-4-5-9-15(14)23-11-17(21)22/h2-9H,10-11H2,1H3
InChIKeyYKWSEXBWULHUQN-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.97
Rot. Bonds3

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

4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 53101046) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID53101046
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCc1ccccc1-c1noc(CN2C(=O)COc3ccccc32)n1
InChIInChI=1S/C18H15N3O3/c1-12-6-2-3-7-13(12)18-19-16(24-20-18)10-21-14-8-4-5-9-15(14)23-11-17(21)22/h2-9H,10-11H2,1H3
InChIKeyYKWSEXBWULHUQN-UHFFFAOYSA-N
XLogP2.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 53101046) is 4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is Cc1ccccc1-c1noc(CN2C(=O)COc3ccccc32)n1.
What is the InChIKey of 4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is YKWSEXBWULHUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12-6-2-3-7-13(12)18-19-16(24-20-18)10-21-14-8-4-5-9-15(14)23-11-17(21)22/h2-9H,10-11H2,1H3.
What are the key properties of 4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 321.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 53101046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).