3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one

C7H10N2O2 — CID 90739288

IUPAC3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one
SMILESCC(O)C(=O)Cc1cnc[nH]1
InChIInChI=1S/C7H10N2O2/c1-5(10)7(11)2-6-3-8-4-9-6/h3-5,10H,2H2,1H3,(H,8,9)
InChIKeyVQFLQSYEKQLGDR-UHFFFAOYSA-N
MW154.17 g/mol
LogP-0.10
Rot. Bonds3

About 3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one

3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one (PubChem CID 90739288) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one
PubChem CID90739288
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one
SMILESCC(O)C(=O)Cc1cnc[nH]1
InChIInChI=1S/C7H10N2O2/c1-5(10)7(11)2-6-3-8-4-9-6/h3-5,10H,2H2,1H3,(H,8,9)
InChIKeyVQFLQSYEKQLGDR-UHFFFAOYSA-N
XLogP-0.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-amino-4-(1H-imidazol-5-yl)butan-2-ol
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N-ethyl-2-(1H-imidazol-5-yl)acetamide;sulfanylidenephosphane
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one?
The IUPAC name of 3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one (CID 90739288) is 3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one.
What is the SMILES notation for 3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one?
The canonical SMILES for 3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one is CC(O)C(=O)Cc1cnc[nH]1.
What is the InChIKey of 3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one?
The InChIKey is VQFLQSYEKQLGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-5(10)7(11)2-6-3-8-4-9-6/h3-5,10H,2H2,1H3,(H,8,9).
What are the key properties of 3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one?
3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one has a molecular weight of 154.17 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one is sourced from PubChem (CID 90739288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).