2-propan-2-yl-1,3-oxazole-4-carbonitrile

C7H8N2O — CID 67389840

IUPAC2-propan-2-yl-1,3-oxazole-4-carbonitrile
SMILESCC(C)c1nc(C#N)co1
InChIInChI=1S/C7H8N2O/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,1-2H3
InChIKeyXIJGGKXPSAFXHK-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.67
Rot. Bonds1

About 2-propan-2-yl-1,3-oxazole-4-carbonitrile

2-propan-2-yl-1,3-oxazole-4-carbonitrile (PubChem CID 67389840) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 2-propan-2-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-propan-2-yl-1,3-oxazole-4-carbonitrile
PubChem CID67389840
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name2-propan-2-yl-1,3-oxazole-4-carbonitrile
SMILESCC(C)c1nc(C#N)co1
InChIInChI=1S/C7H8N2O/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,1-2H3
InChIKeyXIJGGKXPSAFXHK-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 2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-propan-2-yl-1,3-oxazole-4-carbonitrile (CID 67389840) is 2-propan-2-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-propan-2-yl-1,3-oxazole-4-carbonitrile is CC(C)c1nc(C#N)co1.
What is the InChIKey of 2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is XIJGGKXPSAFXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,1-2H3.
What are the key properties of 2-propan-2-yl-1,3-oxazole-4-carbonitrile?
2-propan-2-yl-1,3-oxazole-4-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 2-propan-2-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 67389840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).