1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one

C12H18N2O2 — CID 107976971

IUPAC1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one
SMILESCn1cnc(C(=O)CCCC2CCCO2)c1
InChIInChI=1S/C12H18N2O2/c1-14-8-11(13-9-14)12(15)6-2-4-10-5-3-7-16-10/h8-10H,2-7H2,1H3
InChIKeyZAYSRRGDLJZKEB-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.95
Rot. Bonds5

About 1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one

1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one (PubChem CID 107976971) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one
PubChem CID107976971
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one
SMILESCn1cnc(C(=O)CCCC2CCCO2)c1
InChIInChI=1S/C12H18N2O2/c1-14-8-11(13-9-14)12(15)6-2-4-10-5-3-7-16-10/h8-10H,2-7H2,1H3
InChIKeyZAYSRRGDLJZKEB-UHFFFAOYSA-N
XLogP1.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(oxolan-2-yl)-1-pyrazin-2-ylbutan-1-one
CID 65167261
4-(oxolan-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)butan-1-one
CID 105107024
4-(oxolan-2-yl)-1-(1-phenylpyrazol-3-yl)butan-1-one
CID 105106944
4-(oxolan-2-yl)-1-(2-phenyltriazol-4-yl)butan-1-one
CID 105106983
1-(2-chlorofuran-3-yl)-4-(oxolan-2-yl)butan-1-one
CID 106691075
1-[1-[3-(oxolan-2-yl)propyl]pyrazol-4-yl]propan-1-one
CID 65164995
4-(oxolan-2-yl)-1-quinolin-6-ylbutan-1-one
CID 65167269
1-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)butan-1-one
CID 114976767
1-[3-(oxolan-2-yl)propyl]pyrazole-3-carboxylic acid
CID 65162534
1-(5-amino-2-pyridinyl)-3-(oxolan-2-yl)propan-1-one
CID 116605212
1-(2-aminophenyl)-4-(oxolan-2-yl)butan-1-one
CID 65166956
1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one
CID 116609950

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one?
The IUPAC name of 1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one (CID 107976971) is 1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one?
The canonical SMILES for 1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one is Cn1cnc(C(=O)CCCC2CCCO2)c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one?
The InChIKey is ZAYSRRGDLJZKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-14-8-11(13-9-14)12(15)6-2-4-10-5-3-7-16-10/h8-10H,2-7H2,1H3.
What are the key properties of 1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one?
1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one has a molecular weight of 222.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)-4-(oxolan-2-yl)butan-1-one is sourced from PubChem (CID 107976971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).