2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one

C9H7ClN2O2 — CID 13365861

IUPAC2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2cccc(Cl)c2)=NN1
InChIInChI=1S/C9H7ClN2O2/c10-7-3-1-2-6(4-7)9-12-11-8(13)5-14-9/h1-4H,5H2,(H,11,13)
InChIKeyARILPODPUVSEJG-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.15
Rot. Bonds1

About 2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one

2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one (PubChem CID 13365861) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one
PubChem CID13365861
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2cccc(Cl)c2)=NN1
InChIInChI=1S/C9H7ClN2O2/c10-7-3-1-2-6(4-7)9-12-11-8(13)5-14-9/h1-4H,5H2,(H,11,13)
InChIKeyARILPODPUVSEJG-UHFFFAOYSA-N
XLogP1.15
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chlorophenyl)-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 13365909
2-[4-cyclopropyl-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664103
4-(3-chlorophenyl)-5H-1,3-oxazol-2-one
CID 162720035
6-[5-(3-chlorophenyl)-2H-triazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 10215193
2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 13423944
2-(3-chlorophenyl)-4-propan-2-ylidene-1,3-oxazol-5-one
CID 6488951
5,6-bis(3-chlorophenyl)-1,4-dihydropyrazine-2,3-dione
CID 132588453
5-(3-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 13365855
3-(3-chlorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135957060
4-(3-chlorophenyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136910495
6-chloro-2-phenyl-4H-3,1-benzoxazine
CID 102290950
9-(3-chlorophenyl)-10-methyl-2,5-dioxa-1,8-diazabicyclo[5.2.1]deca-7(10),8-diene-3,4-dione
CID 153289408

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one (CID 13365861) is 2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one is O=C1COC(c2cccc(Cl)c2)=NN1.
What is the InChIKey of 2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one?
The InChIKey is ARILPODPUVSEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-7-3-1-2-6(4-7)9-12-11-8(13)5-14-9/h1-4H,5H2,(H,11,13).
What are the key properties of 2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one?
2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one has a molecular weight of 210.62 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 13365861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).