1-(1H-imidazol-2-yl)propan-1-one

C6H8N2O — CID 15210946

IUPAC1-(1H-imidazol-2-yl)propan-1-one
SMILESCCC(=O)c1ncc[nH]1
InChIInChI=1S/C6H8N2O/c1-2-5(9)6-7-3-4-8-6/h3-4H,2H2,1H3,(H,7,8)
InChIKeyPYIYWQWLNZXQHU-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.00
Rot. Bonds2

About 1-(1H-imidazol-2-yl)propan-1-one

1-(1H-imidazol-2-yl)propan-1-one (PubChem CID 15210946) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)propan-1-one
PubChem CID15210946
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-(1H-imidazol-2-yl)propan-1-one
SMILESCCC(=O)c1ncc[nH]1
InChIInChI=1S/C6H8N2O/c1-2-5(9)6-7-3-4-8-6/h3-4H,2H2,1H3,(H,7,8)
InChIKeyPYIYWQWLNZXQHU-UHFFFAOYSA-N
XLogP1.00
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)propan-1-one?
The IUPAC name of 1-(1H-imidazol-2-yl)propan-1-one (CID 15210946) is 1-(1H-imidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(1H-imidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(1H-imidazol-2-yl)propan-1-one is CCC(=O)c1ncc[nH]1.
What is the InChIKey of 1-(1H-imidazol-2-yl)propan-1-one?
The InChIKey is PYIYWQWLNZXQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-2-5(9)6-7-3-4-8-6/h3-4H,2H2,1H3,(H,7,8).
What are the key properties of 1-(1H-imidazol-2-yl)propan-1-one?
1-(1H-imidazol-2-yl)propan-1-one has a molecular weight of 124.14 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)propan-1-one is sourced from PubChem (CID 15210946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).