4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile

C9H5N3O2 — CID 132533761

IUPAC4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile
SMILESN#Cc1ccc(-n2ncoc2=O)cc1
InChIInChI=1S/C9H5N3O2/c10-5-7-1-3-8(4-2-7)12-9(13)14-6-11-12/h1-4,6H
InChIKeySZMKORIMASGXTE-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.70
Rot. Bonds1

About 4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile

4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile (PubChem CID 132533761) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile
PubChem CID132533761
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC Name4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile
SMILESN#Cc1ccc(-n2ncoc2=O)cc1
InChIInChI=1S/C9H5N3O2/c10-5-7-1-3-8(4-2-7)12-9(13)14-6-11-12/h1-4,6H
InChIKeySZMKORIMASGXTE-UHFFFAOYSA-N
XLogP0.70
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile?
The IUPAC name of 4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile (CID 132533761) is 4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile.
What is the SMILES notation for 4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile?
The canonical SMILES for 4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile is N#Cc1ccc(-n2ncoc2=O)cc1.
What is the InChIKey of 4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile?
The InChIKey is SZMKORIMASGXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c10-5-7-1-3-8(4-2-7)12-9(13)14-6-11-12/h1-4,6H.
What are the key properties of 4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile?
4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile has a molecular weight of 187.16 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-1,3,4-oxadiazol-3-yl)benzonitrile is sourced from PubChem (CID 132533761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).