(3-methylimidazol-4-yl)-(oxan-3-yl)methanone

C10H14N2O2 — CID 107135989

IUPAC(3-methylimidazol-4-yl)-(oxan-3-yl)methanone
SMILESCn1cncc1C(=O)C1CCCOC1
InChIInChI=1S/C10H14N2O2/c1-12-7-11-5-9(12)10(13)8-3-2-4-14-6-8/h5,7-8H,2-4,6H2,1H3
InChIKeyYNKHVNBXKFRWGM-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.03
Rot. Bonds2

About (3-methylimidazol-4-yl)-(oxan-3-yl)methanone

(3-methylimidazol-4-yl)-(oxan-3-yl)methanone (PubChem CID 107135989) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)-(oxan-3-yl)methanone
PubChem CID107135989
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(3-methylimidazol-4-yl)-(oxan-3-yl)methanone
SMILESCn1cncc1C(=O)C1CCCOC1
InChIInChI=1S/C10H14N2O2/c1-12-7-11-5-9(12)10(13)8-3-2-4-14-6-8/h5,7-8H,2-4,6H2,1H3
InChIKeyYNKHVNBXKFRWGM-UHFFFAOYSA-N
XLogP1.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(1-methyl-1H-imidazol-5-yl)-3-oxopropanoate
CID 75496803
1-Methyl-4-(cyclohexylacetyl)imidazole
CID 580096
Ethyl 3-(1-methyl-1h-imidazol-4-yl)-3-oxopropanoate
CID 59864699
2-ethylhexyl 3-(1H-imidazol-5-yl)-3-oxopropanoate
CID 69335328
(1-Methyl-1H-imidazol-5-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 82895191
Ethyl 3-oxo-3-(1-propan-2-ylimidazol-4-yl)propanoate
CID 89866755
(1,2-Dimethyl-1H-imidazol-5-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 118006250
methyl 5-methyl-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyridine-7-carboxylate
CID 156847137
1-(1H-imidazol-5-yl)-2-(oxan-4-yl)ethanone
CID 173069462
1-(1H-imidazol-5-yl)-5-methoxy-3-methylpentan-1-one
CID 173345785
Methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate
CID 46835272
Methyl 3-methyl-4-(3-methylimidazol-4-yl)-4-oxobutanoate
CID 66116820

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)-(oxan-3-yl)methanone?
The IUPAC name of (3-methylimidazol-4-yl)-(oxan-3-yl)methanone (CID 107135989) is (3-methylimidazol-4-yl)-(oxan-3-yl)methanone.
What is the SMILES notation for (3-methylimidazol-4-yl)-(oxan-3-yl)methanone?
The canonical SMILES for (3-methylimidazol-4-yl)-(oxan-3-yl)methanone is Cn1cncc1C(=O)C1CCCOC1.
What is the InChIKey of (3-methylimidazol-4-yl)-(oxan-3-yl)methanone?
The InChIKey is YNKHVNBXKFRWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-12-7-11-5-9(12)10(13)8-3-2-4-14-6-8/h5,7-8H,2-4,6H2,1H3.
What are the key properties of (3-methylimidazol-4-yl)-(oxan-3-yl)methanone?
(3-methylimidazol-4-yl)-(oxan-3-yl)methanone has a molecular weight of 194.23 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)-(oxan-3-yl)methanone is sourced from PubChem (CID 107135989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).