1-(1-tert-butylimidazol-4-yl)propan-2-one

C10H16N2O — CID 83875480

IUPAC1-(1-tert-butylimidazol-4-yl)propan-2-one
SMILESCC(=O)Cc1cn(C(C)(C)C)cn1
InChIInChI=1S/C10H16N2O/c1-8(13)5-9-6-12(7-11-9)10(2,3)4/h6-7H,5H2,1-4H3
InChIKeyWHDSAORSHZYKPA-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.77
Rot. Bonds2

About 1-(1-tert-butylimidazol-4-yl)propan-2-one

1-(1-tert-butylimidazol-4-yl)propan-2-one (PubChem CID 83875480) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(1-tert-butylimidazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-tert-butylimidazol-4-yl)propan-2-one
PubChem CID83875480
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(1-tert-butylimidazol-4-yl)propan-2-one
SMILESCC(=O)Cc1cn(C(C)(C)C)cn1
InChIInChI=1S/C10H16N2O/c1-8(13)5-9-6-12(7-11-9)10(2,3)4/h6-7H,5H2,1-4H3
InChIKeyWHDSAORSHZYKPA-UHFFFAOYSA-N
XLogP1.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylimidazol-4-yl)propan-2-one?
The IUPAC name of 1-(1-tert-butylimidazol-4-yl)propan-2-one (CID 83875480) is 1-(1-tert-butylimidazol-4-yl)propan-2-one.
What is the SMILES notation for 1-(1-tert-butylimidazol-4-yl)propan-2-one?
The canonical SMILES for 1-(1-tert-butylimidazol-4-yl)propan-2-one is CC(=O)Cc1cn(C(C)(C)C)cn1.
What is the InChIKey of 1-(1-tert-butylimidazol-4-yl)propan-2-one?
The InChIKey is WHDSAORSHZYKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-8(13)5-9-6-12(7-11-9)10(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 1-(1-tert-butylimidazol-4-yl)propan-2-one?
1-(1-tert-butylimidazol-4-yl)propan-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylimidazol-4-yl)propan-2-one is sourced from PubChem (CID 83875480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).