2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile

C10H12N2OS — CID 65392763

IUPAC2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)Cc1cnc(C)s1
InChIInChI=1S/C10H12N2OS/c1-7(13)10(3,6-11)4-9-5-12-8(2)14-9/h5H,4H2,1-3H3
InChIKeyZLBNOPYNBLUBIR-UHFFFAOYSA-N
MW208.29 g/mol
LogP2.11
Rot. Bonds3

About 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile

2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile (PubChem CID 65392763) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile
PubChem CID65392763
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)Cc1cnc(C)s1
InChIInChI=1S/C10H12N2OS/c1-7(13)10(3,6-11)4-9-5-12-8(2)14-9/h5H,4H2,1-3H3
InChIKeyZLBNOPYNBLUBIR-UHFFFAOYSA-N
XLogP2.11
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile?
The IUPAC name of 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile (CID 65392763) is 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile.
What is the SMILES notation for 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile?
The canonical SMILES for 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile is CC(=O)C(C)(C#N)Cc1cnc(C)s1.
What is the InChIKey of 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile?
The InChIKey is ZLBNOPYNBLUBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-7(13)10(3,6-11)4-9-5-12-8(2)14-9/h5H,4H2,1-3H3.
What are the key properties of 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile?
2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile has a molecular weight of 208.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile is sourced from PubChem (CID 65392763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).