3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

C10H11N3O2 — CID 174463067

IUPAC3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
SMILESNCc1ccc(C2=NC(C=O)ON2)cc1
InChIInChI=1S/C10H11N3O2/c11-5-7-1-3-8(4-2-7)10-12-9(6-14)15-13-10/h1-4,6,9H,5,11H2,(H,12,13)
InChIKeyRWBLLPJQGVKTOJ-UHFFFAOYSA-N
MW205.22 g/mol
LogP-0.05
Rot. Bonds3

About 3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174463067) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID174463067
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
SMILESNCc1ccc(C2=NC(C=O)ON2)cc1
InChIInChI=1S/C10H11N3O2/c11-5-7-1-3-8(4-2-7)10-12-9(6-14)15-13-10/h1-4,6,9H,5,11H2,(H,12,13)
InChIKeyRWBLLPJQGVKTOJ-UHFFFAOYSA-N
XLogP-0.05
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
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 3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (CID 174463067) is 3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is NCc1ccc(C2=NC(C=O)ON2)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is RWBLLPJQGVKTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c11-5-7-1-3-8(4-2-7)10-12-9(6-14)15-13-10/h1-4,6,9H,5,11H2,(H,12,13).
What are the key properties of 3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?
3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 205.22 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174463067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).