1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde

C13H18N2O4 — CID 58278458

IUPAC1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde
SMILESCOCn1cc(CC(=O)C2CCOCC2)nc1C=O
InChIInChI=1S/C13H18N2O4/c1-18-9-15-7-11(14-13(15)8-16)6-12(17)10-2-4-19-5-3-10/h7-8,10H,2-6,9H2,1H3
InChIKeyZSZJEFDBQAUBFI-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.84
Rot. Bonds6

About 1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde

1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde (PubChem CID 58278458) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde
PubChem CID58278458
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde
SMILESCOCn1cc(CC(=O)C2CCOCC2)nc1C=O
InChIInChI=1S/C13H18N2O4/c1-18-9-15-7-11(14-13(15)8-16)6-12(17)10-2-4-19-5-3-10/h7-8,10H,2-6,9H2,1H3
InChIKeyZSZJEFDBQAUBFI-UHFFFAOYSA-N
XLogP0.84
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde?
The IUPAC name of 1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde (CID 58278458) is 1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde.
What is the SMILES notation for 1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde?
The canonical SMILES for 1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde is COCn1cc(CC(=O)C2CCOCC2)nc1C=O.
What is the InChIKey of 1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde?
The InChIKey is ZSZJEFDBQAUBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-9-15-7-11(14-13(15)8-16)6-12(17)10-2-4-19-5-3-10/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde?
1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde has a molecular weight of 266.30 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-4-[2-(oxan-4-yl)-2-oxoethyl]imidazole-2-carbaldehyde is sourced from PubChem (CID 58278458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).