1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one

C14H16N2O — CID 58252487

IUPAC1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cccc(-c2cnc[nH]2)c1
InChIInChI=1S/C14H16N2O/c1-14(2,3)13(17)11-6-4-5-10(7-11)12-8-15-9-16-12/h4-9H,1-3H3,(H,15,16)
InChIKeySDDJIRGODDZMDL-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.31
Rot. Bonds2

About 1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one

1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one (PubChem CID 58252487) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one
PubChem CID58252487
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cccc(-c2cnc[nH]2)c1
InChIInChI=1S/C14H16N2O/c1-14(2,3)13(17)11-6-4-5-10(7-11)12-8-15-9-16-12/h4-9H,1-3H3,(H,15,16)
InChIKeySDDJIRGODDZMDL-UHFFFAOYSA-N
XLogP3.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one (CID 58252487) is 1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cccc(-c2cnc[nH]2)c1.
What is the InChIKey of 1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one?
The InChIKey is SDDJIRGODDZMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,3)13(17)11-6-4-5-10(7-11)12-8-15-9-16-12/h4-9H,1-3H3,(H,15,16).
What are the key properties of 1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one?
1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one has a molecular weight of 228.30 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 58252487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).