2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde

C10H16N2O2 — CID 116782032

IUPAC2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde
SMILESCCOC(C)(CC)c1ncc(C=O)[nH]1
InChIInChI=1S/C10H16N2O2/c1-4-10(3,14-5-2)9-11-6-8(7-13)12-9/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyWWNDIMQHBGKGEU-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds5

About 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde

2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde (PubChem CID 116782032) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde
PubChem CID116782032
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde
SMILESCCOC(C)(CC)c1ncc(C=O)[nH]1
InChIInChI=1S/C10H16N2O2/c1-4-10(3,14-5-2)9-11-6-8(7-13)12-9/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyWWNDIMQHBGKGEU-UHFFFAOYSA-N
XLogP1.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde (CID 116782032) is 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde is CCOC(C)(CC)c1ncc(C=O)[nH]1.
What is the InChIKey of 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde?
The InChIKey is WWNDIMQHBGKGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-4-10(3,14-5-2)9-11-6-8(7-13)12-9/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde?
2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 116782032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).