1,3-ditert-butyl-4-methylimidazol-2-one

C12H22N2O — CID 118941374

IUPAC1,3-ditert-butyl-4-methylimidazol-2-one
SMILESCc1cn(C(C)(C)C)c(=O)n1C(C)(C)C
InChIInChI=1S/C12H22N2O/c1-9-8-13(11(2,3)4)10(15)14(9)12(5,6)7/h8H,1-7H3
InChIKeyDTFQASWRGSBCKI-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.47
Rot. Bonds

About 1,3-ditert-butyl-4-methylimidazol-2-one

1,3-ditert-butyl-4-methylimidazol-2-one (PubChem CID 118941374) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1,3-ditert-butyl-4-methylimidazol-2-one.

Molecular Properties

Compound Name1,3-ditert-butyl-4-methylimidazol-2-one
PubChem CID118941374
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1,3-ditert-butyl-4-methylimidazol-2-one
SMILESCc1cn(C(C)(C)C)c(=O)n1C(C)(C)C
InChIInChI=1S/C12H22N2O/c1-9-8-13(11(2,3)4)10(15)14(9)12(5,6)7/h8H,1-7H3
InChIKeyDTFQASWRGSBCKI-UHFFFAOYSA-N
XLogP2.47
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-4-methylimidazol-2-one?
The IUPAC name of 1,3-ditert-butyl-4-methylimidazol-2-one (CID 118941374) is 1,3-ditert-butyl-4-methylimidazol-2-one.
What is the SMILES notation for 1,3-ditert-butyl-4-methylimidazol-2-one?
The canonical SMILES for 1,3-ditert-butyl-4-methylimidazol-2-one is Cc1cn(C(C)(C)C)c(=O)n1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-4-methylimidazol-2-one?
The InChIKey is DTFQASWRGSBCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-9-8-13(11(2,3)4)10(15)14(9)12(5,6)7/h8H,1-7H3.
What are the key properties of 1,3-ditert-butyl-4-methylimidazol-2-one?
1,3-ditert-butyl-4-methylimidazol-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-4-methylimidazol-2-one is sourced from PubChem (CID 118941374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).