2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one

C10H9ClN2O2 — CID 15107250

IUPAC2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one
SMILESO=C1COC(CCl)=NN1c1ccccc1
InChIInChI=1S/C10H9ClN2O2/c11-6-9-12-13(10(14)7-15-9)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyYROCBNQHIUPGCF-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.60
Rot. Bonds2

About 2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one

2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one (PubChem CID 15107250) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one
PubChem CID15107250
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one
SMILESO=C1COC(CCl)=NN1c1ccccc1
InChIInChI=1S/C10H9ClN2O2/c11-6-9-12-13(10(14)7-15-9)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyYROCBNQHIUPGCF-UHFFFAOYSA-N
XLogP1.60
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-4-(4-fluorophenyl)-1,3,4-oxadiazin-5-one
CID 69376898
5-chloro-2-phenyl-4H-pyrazol-3-one
CID 18922596
5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one
CID 10752332
2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one
CID 142010519
3-phenyl-1,3-oxazolidine-2,4-dione
CID 10888463
2-(4-bromophenyl)-6-methylbenzo[i][5,1,2]benzoxadiazepine-3,7-dione
CID 14663369
5-(1,1-dideuterioethyl)-2-phenyl-4H-pyrazol-3-one
CID 59366250
5-(morpholin-4-ylmethyl)-2-phenyl-4H-pyrazol-3-one
CID 86175824
5-morpholin-4-yl-2-phenyl-4H-pyrazol-3-one
CID 3528705
2-phenyl-5-pyrrolidin-1-yl-4H-pyrazol-3-one
CID 70700769
trimethyl-[3-[2-(4-methylphenyl)-5-oxo-1,3,4-oxadiazin-4-yl]phenyl]azanium
CID 14802138
2-phenyl-5-piperidin-1-yl-4H-pyrazol-3-one
CID 3785895

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one (CID 15107250) is 2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one is O=C1COC(CCl)=NN1c1ccccc1.
What is the InChIKey of 2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one?
The InChIKey is YROCBNQHIUPGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c11-6-9-12-13(10(14)7-15-9)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one?
2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one has a molecular weight of 224.65 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-phenyl-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 15107250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).