2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile

C10H15N3O — CID 80581648

IUPAC2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile
SMILESCn1ccn(CCC(C)(C)C#N)c1=O
InChIInChI=1S/C10H15N3O/c1-10(2,8-11)4-5-13-7-6-12(3)9(13)14/h6-7H,4-5H2,1-3H3
InChIKeyLMWUDRPOCPYNPA-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.13
Rot. Bonds3

About 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile

2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile (PubChem CID 80581648) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile
PubChem CID80581648
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile
SMILESCn1ccn(CCC(C)(C)C#N)c1=O
InChIInChI=1S/C10H15N3O/c1-10(2,8-11)4-5-13-7-6-12(3)9(13)14/h6-7H,4-5H2,1-3H3
InChIKeyLMWUDRPOCPYNPA-UHFFFAOYSA-N
XLogP1.13
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile (CID 80581648) is 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile is Cn1ccn(CCC(C)(C)C#N)c1=O.
What is the InChIKey of 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile?
The InChIKey is LMWUDRPOCPYNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-10(2,8-11)4-5-13-7-6-12(3)9(13)14/h6-7H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile?
2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile has a molecular weight of 193.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-methyl-2-oxoimidazol-1-yl)butanenitrile is sourced from PubChem (CID 80581648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).