2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile

C8H9N3O2 — CID 131224017

IUPAC2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
SMILESN#CCn1c(CC2CC2)noc1=O
InChIInChI=1S/C8H9N3O2/c9-3-4-11-7(5-6-1-2-6)10-13-8(11)12/h6H,1-2,4-5H2
InChIKeyXKIZOCLAJMBDGT-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.31
Rot. Bonds3

About 2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile

2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile (PubChem CID 131224017) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
PubChem CID131224017
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
SMILESN#CCn1c(CC2CC2)noc1=O
InChIInChI=1S/C8H9N3O2/c9-3-4-11-7(5-6-1-2-6)10-13-8(11)12/h6H,1-2,4-5H2
InChIKeyXKIZOCLAJMBDGT-UHFFFAOYSA-N
XLogP0.31
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Ethyl-3-(2-methylpropyl)-1,2,4-oxadiazol-5-one
CID 130621270
2-(3-Cyclopropyl-5-oxo-1,2,4-oxadiazol-4-yl)acetonitrile
CID 130658682
3-Cyclopropyl-4-(cyclopropylmethyl)-1,2,4-oxadiazol-5-one
CID 130674361
3-Cyclopropyl-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
CID 130677449
2-[3-(2-Methylpropyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile
CID 130694642
3-Cyclopropyl-4-ethyl-1,2,4-oxadiazol-5-one
CID 130703001
3-Cyclopropyl-4-hexyl-1,2,4-oxadiazol-5-one
CID 166301466

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile (CID 131224017) is 2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile is N#CCn1c(CC2CC2)noc1=O.
What is the InChIKey of 2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
The InChIKey is XKIZOCLAJMBDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-3-4-11-7(5-6-1-2-6)10-13-8(11)12/h6H,1-2,4-5H2.
What are the key properties of 2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile?
2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile has a molecular weight of 179.18 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetonitrile is sourced from PubChem (CID 131224017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).