3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde

C6H9BrN2O2 — CID 87261781

IUPAC3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde
SMILESCCOC1NC(C=O)=CN1Br
InChIInChI=1S/C6H9BrN2O2/c1-2-11-6-8-5(4-10)3-9(6)7/h3-4,6,8H,2H2,1H3
InChIKeyHDWHXUWPGJDQCE-UHFFFAOYSA-N
MW221.05 g/mol
LogP0.56
Rot. Bonds3

About 3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde

3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde (PubChem CID 87261781) has the molecular formula C6H9BrN2O2 and a molecular weight of 221.05 g/mol. Its IUPAC name is 3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde
PubChem CID87261781
Molecular FormulaC6H9BrN2O2
Molecular Weight221.05 g/mol
Exact Mass219.98
IUPAC Name3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde
SMILESCCOC1NC(C=O)=CN1Br
InChIInChI=1S/C6H9BrN2O2/c1-2-11-6-8-5(4-10)3-9(6)7/h3-4,6,8H,2H2,1H3
InChIKeyHDWHXUWPGJDQCE-UHFFFAOYSA-N
XLogP0.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethyl-1,2-dihydroimidazole-5-carbaldehyde
CID 88240919
2,2-Dimethyl-1,3-dihydroimidazole-4-carbaldehyde
CID 88970928
2-methyl-2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 88971063
2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 139752034
3-Methyl-1,2-dihydroimidazole-4-carbaldehyde
CID 143200931
2-amino-2,3-dihydro-1H-imidazole-4-carbaldehyde
CID 86341028

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde?
The IUPAC name of 3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde (CID 87261781) is 3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde.
What is the SMILES notation for 3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde?
The canonical SMILES for 3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde is CCOC1NC(C=O)=CN1Br.
What is the InChIKey of 3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde?
The InChIKey is HDWHXUWPGJDQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2O2/c1-2-11-6-8-5(4-10)3-9(6)7/h3-4,6,8H,2H2,1H3.
What are the key properties of 3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde?
3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde has a molecular weight of 221.05 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethoxy-1,2-dihydroimidazole-5-carbaldehyde is sourced from PubChem (CID 87261781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).