5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile

C9H13N3O — CID 66010529

IUPAC5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile
SMILESCC(C)C(C)c1nc(C#N)c(N)o1
InChIInChI=1S/C9H13N3O/c1-5(2)6(3)9-12-7(4-10)8(11)13-9/h5-6H,11H2,1-3H3
InChIKeyJCUJZUIIYZKDLU-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.89
Rot. Bonds2

About 5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile

5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 66010529) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile
PubChem CID66010529
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile
SMILESCC(C)C(C)c1nc(C#N)c(N)o1
InChIInChI=1S/C9H13N3O/c1-5(2)6(3)9-12-7(4-10)8(11)13-9/h5-6H,11H2,1-3H3
InChIKeyJCUJZUIIYZKDLU-UHFFFAOYSA-N
XLogP1.89
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile (CID 66010529) is 5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile is CC(C)C(C)c1nc(C#N)c(N)o1.
What is the InChIKey of 5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is JCUJZUIIYZKDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-5(2)6(3)9-12-7(4-10)8(11)13-9/h5-6H,11H2,1-3H3.
What are the key properties of 5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile?
5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 179.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methylbutan-2-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 66010529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).