2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one

C8H12N2O2 — CID 18353622

IUPAC2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one
SMILESCCC(CO)C(=O)c1ncc[nH]1
InChIInChI=1S/C8H12N2O2/c1-2-6(5-11)7(12)8-9-3-4-10-8/h3-4,6,11H,2,5H2,1H3,(H,9,10)
InChIKeyFQOPBHHMPMLIEM-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.61
Rot. Bonds4

About 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one

2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one (PubChem CID 18353622) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one
PubChem CID18353622
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one
SMILESCCC(CO)C(=O)c1ncc[nH]1
InChIInChI=1S/C8H12N2O2/c1-2-6(5-11)7(12)8-9-3-4-10-8/h3-4,6,11H,2,5H2,1H3,(H,9,10)
InChIKeyFQOPBHHMPMLIEM-UHFFFAOYSA-N
XLogP0.61
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one?
The IUPAC name of 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one (CID 18353622) is 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one is CCC(CO)C(=O)c1ncc[nH]1.
What is the InChIKey of 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one?
The InChIKey is FQOPBHHMPMLIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-6(5-11)7(12)8-9-3-4-10-8/h3-4,6,11H,2,5H2,1H3,(H,9,10).
What are the key properties of 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one?
2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one has a molecular weight of 168.20 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(1H-imidazol-2-yl)butan-1-one is sourced from PubChem (CID 18353622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).