1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one

C9H14N2O2 — CID 162345480

IUPAC1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(O)n1ccnc1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)7(12)8(13)11-5-4-10-6-11/h4-6,8,13H,1-3H3
InChIKeyRZQRXQJZZLWZQD-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.99
Rot. Bonds2

About 1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one

1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one (PubChem CID 162345480) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one
PubChem CID162345480
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(O)n1ccnc1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)7(12)8(13)11-5-4-10-6-11/h4-6,8,13H,1-3H3
InChIKeyRZQRXQJZZLWZQD-UHFFFAOYSA-N
XLogP0.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one (CID 162345480) is 1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C(O)n1ccnc1.
What is the InChIKey of 1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one?
The InChIKey is RZQRXQJZZLWZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)7(12)8(13)11-5-4-10-6-11/h4-6,8,13H,1-3H3.
What are the key properties of 1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one?
1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one has a molecular weight of 182.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-imidazol-1-yl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 162345480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).