3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile

C7H10N2O — CID 142566314

IUPAC3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile
SMILESCC1=NOC(CCC#N)C1
InChIInChI=1S/C7H10N2O/c1-6-5-7(10-9-6)3-2-4-8/h7H,2-3,5H2,1H3
InChIKeyVAIUGXMTNHIVFG-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.45
Rot. Bonds2

About 3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile

3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile (PubChem CID 142566314) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile
PubChem CID142566314
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile
SMILESCC1=NOC(CCC#N)C1
InChIInChI=1S/C7H10N2O/c1-6-5-7(10-9-6)3-2-4-8/h7H,2-3,5H2,1H3
InChIKeyVAIUGXMTNHIVFG-UHFFFAOYSA-N
XLogP1.45
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile?
The IUPAC name of 3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile (CID 142566314) is 3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile.
What is the SMILES notation for 3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile?
The canonical SMILES for 3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile is CC1=NOC(CCC#N)C1.
What is the InChIKey of 3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile?
The InChIKey is VAIUGXMTNHIVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-6-5-7(10-9-6)3-2-4-8/h7H,2-3,5H2,1H3.
What are the key properties of 3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile?
3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile has a molecular weight of 138.17 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)propanenitrile is sourced from PubChem (CID 142566314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).