1-(3-butyl-2-methylimidazol-4-yl)ethanone

C10H16N2O — CID 55253970

IUPAC1-(3-butyl-2-methylimidazol-4-yl)ethanone
SMILESCCCCn1c(C(C)=O)cnc1C
InChIInChI=1S/C10H16N2O/c1-4-5-6-12-9(3)11-7-10(12)8(2)13/h7H,4-6H2,1-3H3
InChIKeyXAEWVVLGMLANEP-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.19
Rot. Bonds4

About 1-(3-butyl-2-methylimidazol-4-yl)ethanone

1-(3-butyl-2-methylimidazol-4-yl)ethanone (PubChem CID 55253970) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(3-butyl-2-methylimidazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-butyl-2-methylimidazol-4-yl)ethanone
PubChem CID55253970
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(3-butyl-2-methylimidazol-4-yl)ethanone
SMILESCCCCn1c(C(C)=O)cnc1C
InChIInChI=1S/C10H16N2O/c1-4-5-6-12-9(3)11-7-10(12)8(2)13/h7H,4-6H2,1-3H3
InChIKeyXAEWVVLGMLANEP-UHFFFAOYSA-N
XLogP2.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-2-methylimidazol-4-yl)ethanone?
The IUPAC name of 1-(3-butyl-2-methylimidazol-4-yl)ethanone (CID 55253970) is 1-(3-butyl-2-methylimidazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-butyl-2-methylimidazol-4-yl)ethanone?
The canonical SMILES for 1-(3-butyl-2-methylimidazol-4-yl)ethanone is CCCCn1c(C(C)=O)cnc1C.
What is the InChIKey of 1-(3-butyl-2-methylimidazol-4-yl)ethanone?
The InChIKey is XAEWVVLGMLANEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-5-6-12-9(3)11-7-10(12)8(2)13/h7H,4-6H2,1-3H3.
What are the key properties of 1-(3-butyl-2-methylimidazol-4-yl)ethanone?
1-(3-butyl-2-methylimidazol-4-yl)ethanone has a molecular weight of 180.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-2-methylimidazol-4-yl)ethanone is sourced from PubChem (CID 55253970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).