3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one

C7H13N3O2 — CID 137159109

IUPAC3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCNCC(C)(C)c1noc(=O)[nH]1
InChIInChI=1S/C7H13N3O2/c1-7(2,4-8-3)5-9-6(11)12-10-5/h8H,4H2,1-3H3,(H,9,10,11)
InChIKeyAKMNHOKZZCCCOQ-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.14
Rot. Bonds3

About 3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137159109) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137159109
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCNCC(C)(C)c1noc(=O)[nH]1
InChIInChI=1S/C7H13N3O2/c1-7(2,4-8-3)5-9-6(11)12-10-5/h8H,4H2,1-3H3,(H,9,10,11)
InChIKeyAKMNHOKZZCCCOQ-UHFFFAOYSA-N
XLogP-0.14
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137159109) is 3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one is CNCC(C)(C)c1noc(=O)[nH]1.
What is the InChIKey of 3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is AKMNHOKZZCCCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-7(2,4-8-3)5-9-6(11)12-10-5/h8H,4H2,1-3H3,(H,9,10,11).
What are the key properties of 3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 171.20 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-(methylamino)propan-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137159109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).