5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

C10H9BrN2O2 — CID 137463034

IUPAC5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1OC(=O)NN=C1c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN2O2/c1-6-9(12-13-10(14)15-6)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,13,14)
InChIKeyKNMKLBIEFWXRMO-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.28
Rot. Bonds1

About 5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463034) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463034
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1OC(=O)NN=C1c1ccc(Br)cc1
InChIInChI=1S/C10H9BrN2O2/c1-6-9(12-13-10(14)15-6)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,13,14)
InChIKeyKNMKLBIEFWXRMO-UHFFFAOYSA-N
XLogP2.28
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463034) is 5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is CC1OC(=O)NN=C1c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is KNMKLBIEFWXRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-6-9(12-13-10(14)15-6)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,13,14).
What are the key properties of 5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 269.10 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).