4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde

C7H10N2O3 — CID 175397157

IUPAC4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde
SMILESCC(C)(C)Oc1nonc1C=O
InChIInChI=1S/C7H10N2O3/c1-7(2,3)11-6-5(4-10)8-12-9-6/h4H,1-3H3
InChIKeyMYRZFTVAULLHHY-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.06
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde

4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde (PubChem CID 175397157) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde
PubChem CID175397157
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde
SMILESCC(C)(C)Oc1nonc1C=O
InChIInChI=1S/C7H10N2O3/c1-7(2,3)11-6-5(4-10)8-12-9-6/h4H,1-3H3
InChIKeyMYRZFTVAULLHHY-UHFFFAOYSA-N
XLogP1.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde (CID 175397157) is 4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde is CC(C)(C)Oc1nonc1C=O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde?
The InChIKey is MYRZFTVAULLHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-7(2,3)11-6-5(4-10)8-12-9-6/h4H,1-3H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde?
4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde has a molecular weight of 170.17 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-1,2,5-oxadiazole-3-carbaldehyde is sourced from PubChem (CID 175397157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).