2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one

C16H12N4O2 — CID 13423944

IUPAC2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(-n3cnc4ccccc43)cc2)=NN1
InChIInChI=1S/C16H12N4O2/c21-15-9-22-16(19-18-15)11-5-7-12(8-6-11)20-10-17-13-3-1-2-4-14(13)20/h1-8,10H,9H2,(H,18,21)
InChIKeyMIZGXDMVMFCMQM-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.83
Rot. Bonds2

About 2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one

2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 13423944) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID13423944
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESO=C1COC(c2ccc(-n3cnc4ccccc43)cc2)=NN1
InChIInChI=1S/C16H12N4O2/c21-15-9-22-16(19-18-15)11-5-7-12(8-6-11)20-10-17-13-3-1-2-4-14(13)20/h1-8,10H,9H2,(H,18,21)
InChIKeyMIZGXDMVMFCMQM-UHFFFAOYSA-N
XLogP1.83
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 13423944) is 2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one is O=C1COC(c2ccc(-n3cnc4ccccc43)cc2)=NN1.
What is the InChIKey of 2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is MIZGXDMVMFCMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c21-15-9-22-16(19-18-15)11-5-7-12(8-6-11)20-10-17-13-3-1-2-4-14(13)20/h1-8,10H,9H2,(H,18,21).
What are the key properties of 2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 292.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzimidazol-1-yl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 13423944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).