2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one

C9H16N2O — CID 123408663

IUPAC2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one
SMILESCCC(C)C1=NC(C)C(=O)N1C
InChIInChI=1S/C9H16N2O/c1-5-6(2)8-10-7(3)9(12)11(8)4/h6-7H,5H2,1-4H3
InChIKeyPELPNEGZSSNDTH-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.29
Rot. Bonds2

About 2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one

2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one (PubChem CID 123408663) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one.

Molecular Properties

Compound Name2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one
PubChem CID123408663
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one
SMILESCCC(C)C1=NC(C)C(=O)N1C
InChIInChI=1S/C9H16N2O/c1-5-6(2)8-10-7(3)9(12)11(8)4/h6-7H,5H2,1-4H3
InChIKeyPELPNEGZSSNDTH-UHFFFAOYSA-N
XLogP1.29
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one?
The IUPAC name of 2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one (CID 123408663) is 2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one.
What is the SMILES notation for 2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one?
The canonical SMILES for 2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one is CCC(C)C1=NC(C)C(=O)N1C.
What is the InChIKey of 2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one?
The InChIKey is PELPNEGZSSNDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-5-6(2)8-10-7(3)9(12)11(8)4/h6-7H,5H2,1-4H3.
What are the key properties of 2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one?
2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1,4-dimethyl-4H-imidazol-5-one is sourced from PubChem (CID 123408663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).