3-propan-2-yl-1,2-oxazole-5-carbonitrile

C7H8N2O — CID 46318392

IUPAC3-propan-2-yl-1,2-oxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)on1
InChIInChI=1S/C7H8N2O/c1-5(2)7-3-6(4-8)10-9-7/h3,5H,1-2H3
InChIKeyCFWJELPCJZDRRO-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.67
Rot. Bonds1

About 3-propan-2-yl-1,2-oxazole-5-carbonitrile

3-propan-2-yl-1,2-oxazole-5-carbonitrile (PubChem CID 46318392) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 3-propan-2-yl-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name3-propan-2-yl-1,2-oxazole-5-carbonitrile
PubChem CID46318392
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name3-propan-2-yl-1,2-oxazole-5-carbonitrile
SMILESCC(C)c1cc(C#N)on1
InChIInChI=1S/C7H8N2O/c1-5(2)7-3-6(4-8)10-9-7/h3,5H,1-2H3
InChIKeyCFWJELPCJZDRRO-UHFFFAOYSA-N
XLogP1.67
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,2-oxazole-5-carbonitrile?
The IUPAC name of 3-propan-2-yl-1,2-oxazole-5-carbonitrile (CID 46318392) is 3-propan-2-yl-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for 3-propan-2-yl-1,2-oxazole-5-carbonitrile?
The canonical SMILES for 3-propan-2-yl-1,2-oxazole-5-carbonitrile is CC(C)c1cc(C#N)on1.
What is the InChIKey of 3-propan-2-yl-1,2-oxazole-5-carbonitrile?
The InChIKey is CFWJELPCJZDRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-5(2)7-3-6(4-8)10-9-7/h3,5H,1-2H3.
What are the key properties of 3-propan-2-yl-1,2-oxazole-5-carbonitrile?
3-propan-2-yl-1,2-oxazole-5-carbonitrile has a molecular weight of 136.15 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 46318392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).