1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one

C11H16N2O3 — CID 115811960

IUPAC1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)C1COCCO1
InChIInChI=1S/C11H16N2O3/c1-13-5-4-12-11(13)3-2-9(14)10-8-15-6-7-16-10/h4-5,10H,2-3,6-8H2,1H3
InChIKeyIKVLDZIMRHXXMA-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.34
Rot. Bonds4

About 1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one

1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 115811960) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
PubChem CID115811960
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1CCC(=O)C1COCCO1
InChIInChI=1S/C11H16N2O3/c1-13-5-4-12-11(13)3-2-9(14)10-8-15-6-7-16-10/h4-5,10H,2-3,6-8H2,1H3
InChIKeyIKVLDZIMRHXXMA-UHFFFAOYSA-N
XLogP0.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylimidazol-2-yl)-1-morpholin-3-ylpropan-1-one
CID 114533270
1-(2-adamantyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811939
1-(4-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533209
1-(2-aminocyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533280
1-(1-methylimidazol-2-yl)-5-(oxolan-2-yl)pentan-3-one
CID 115811846
1-cyclopropyl-5-(1-methylimidazol-2-yl)pentan-1-one
CID 114532079
1-methyl-2-[2-(oxiran-2-yl)ethyl]imidazole
CID 115410560
1-(1,4-dioxan-2-yl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine
CID 105050021
1-(3-methylcyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529463
1-(azepan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533288
1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529640
1-(1-methylcyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529606

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one (CID 115811960) is 1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one is Cn1ccnc1CCC(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is IKVLDZIMRHXXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-13-5-4-12-11(13)3-2-9(14)10-8-15-6-7-16-10/h4-5,10H,2-3,6-8H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one?
1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 224.26 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-3-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 115811960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).