1-(3-methylimidazol-4-yl)ethanone;hydrochloride

C6H9ClN2O — CID 86775416

IUPAC1-(3-methylimidazol-4-yl)ethanone;hydrochloride
SMILESCC(=O)c1cncn1C.Cl
InChIInChI=1S/C6H8N2O.ClH/c1-5(9)6-3-7-4-8(6)2;/h3-4H,1-2H3;1H
InChIKeyIVHKNCBHCMVJMY-UHFFFAOYSA-N
MW160.60 g/mol
LogP1.04
Rot. Bonds1

About 1-(3-methylimidazol-4-yl)ethanone;hydrochloride

1-(3-methylimidazol-4-yl)ethanone;hydrochloride (PubChem CID 86775416) has the molecular formula C6H9ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is 1-(3-methylimidazol-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-methylimidazol-4-yl)ethanone;hydrochloride
PubChem CID86775416
Molecular FormulaC6H9ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name1-(3-methylimidazol-4-yl)ethanone;hydrochloride
SMILESCC(=O)c1cncn1C.Cl
InChIInChI=1S/C6H8N2O.ClH/c1-5(9)6-3-7-4-8(6)2;/h3-4H,1-2H3;1H
InChIKeyIVHKNCBHCMVJMY-UHFFFAOYSA-N
XLogP1.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-4-yl)ethanone;hydrochloride?
The IUPAC name of 1-(3-methylimidazol-4-yl)ethanone;hydrochloride (CID 86775416) is 1-(3-methylimidazol-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3-methylimidazol-4-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(3-methylimidazol-4-yl)ethanone;hydrochloride is CC(=O)c1cncn1C.Cl.
What is the InChIKey of 1-(3-methylimidazol-4-yl)ethanone;hydrochloride?
The InChIKey is IVHKNCBHCMVJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O.ClH/c1-5(9)6-3-7-4-8(6)2;/h3-4H,1-2H3;1H.
What are the key properties of 1-(3-methylimidazol-4-yl)ethanone;hydrochloride?
1-(3-methylimidazol-4-yl)ethanone;hydrochloride has a molecular weight of 160.60 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 86775416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).