2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde

C10H11N3O2 — CID 106402123

IUPAC2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1Cc1ncon1
InChIInChI=1S/C10H11N3O2/c1-7-3-9(5-14)8(2)13(7)4-10-11-6-15-12-10/h3,5-6H,4H2,1-2H3
InChIKeyDDXXTQNWUKEVCY-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.35
Rot. Bonds3

About 2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde (PubChem CID 106402123) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde
PubChem CID106402123
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1Cc1ncon1
InChIInChI=1S/C10H11N3O2/c1-7-3-9(5-14)8(2)13(7)4-10-11-6-15-12-10/h3,5-6H,4H2,1-2H3
InChIKeyDDXXTQNWUKEVCY-UHFFFAOYSA-N
XLogP1.35
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.35
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 2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde (CID 106402123) is 2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1Cc1ncon1.
What is the InChIKey of 2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde?
The InChIKey is DDXXTQNWUKEVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7-3-9(5-14)8(2)13(7)4-10-11-6-15-12-10/h3,5-6H,4H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde has a molecular weight of 205.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 106402123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).