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

C11H16N2O2 — CID 82896205

IUPAC1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone
SMILESCn1cncc1C(=O)CC1CCOCC1
InChIInChI=1S/C11H16N2O2/c1-13-8-12-7-10(13)11(14)6-9-2-4-15-5-3-9/h7-9H,2-6H2,1H3
InChIKeyGKTSZDVDGBSORS-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.42
Rot. Bonds3

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

1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone (PubChem CID 82896205) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone
PubChem CID82896205
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone
SMILESCn1cncc1C(=O)CC1CCOCC1
InChIInChI=1S/C11H16N2O2/c1-13-8-12-7-10(13)11(14)6-9-2-4-15-5-3-9/h7-9H,2-6H2,1H3
InChIKeyGKTSZDVDGBSORS-UHFFFAOYSA-N
XLogP1.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone (CID 82896205) is 1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone is Cn1cncc1C(=O)CC1CCOCC1.
What is the InChIKey of 1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone?
The InChIKey is GKTSZDVDGBSORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-13-8-12-7-10(13)11(14)6-9-2-4-15-5-3-9/h7-9H,2-6H2,1H3.
What are the key properties of 1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone?
1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone has a molecular weight of 208.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-4-yl)-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 82896205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).