1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde

C13H14N2O3 — CID 19833684

IUPAC1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde
SMILESCOC(OC)n1c(-c2ccccc2)cnc1C=O
InChIInChI=1S/C13H14N2O3/c1-17-13(18-2)15-11(8-14-12(15)9-16)10-6-4-3-5-7-10/h3-9,13H,1-2H3
InChIKeyTXOFDGRYTOAWRF-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.11
Rot. Bonds5

About 1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde

1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde (PubChem CID 19833684) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde
PubChem CID19833684
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde
SMILESCOC(OC)n1c(-c2ccccc2)cnc1C=O
InChIInChI=1S/C13H14N2O3/c1-17-13(18-2)15-11(8-14-12(15)9-16)10-6-4-3-5-7-10/h3-9,13H,1-2H3
InChIKeyTXOFDGRYTOAWRF-UHFFFAOYSA-N
XLogP2.11
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde?
The IUPAC name of 1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde (CID 19833684) is 1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde.
What is the SMILES notation for 1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde?
The canonical SMILES for 1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde is COC(OC)n1c(-c2ccccc2)cnc1C=O.
What is the InChIKey of 1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde?
The InChIKey is TXOFDGRYTOAWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-13(18-2)15-11(8-14-12(15)9-16)10-6-4-3-5-7-10/h3-9,13H,1-2H3.
What are the key properties of 1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde?
1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde has a molecular weight of 246.27 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-5-phenylimidazole-2-carbaldehyde is sourced from PubChem (CID 19833684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).