5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one

C11H13N3O2 — CID 45095362

IUPAC5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one
SMILESCCn1nc(Cc2ccc(N)cc2)oc1=O
InChIInChI=1S/C11H13N3O2/c1-2-14-11(15)16-10(13-14)7-8-3-5-9(12)6-4-8/h3-6H,2,7,12H2,1H3
InChIKeyGYMNHVWKHCTDHP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.03
Rot. Bonds3

About 5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one

5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one (PubChem CID 45095362) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one
PubChem CID45095362
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one
SMILESCCn1nc(Cc2ccc(N)cc2)oc1=O
InChIInChI=1S/C11H13N3O2/c1-2-14-11(15)16-10(13-14)7-8-3-5-9(12)6-4-8/h3-6H,2,7,12H2,1H3
InChIKeyGYMNHVWKHCTDHP-UHFFFAOYSA-N
XLogP1.03
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one (CID 45095362) is 5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one is CCn1nc(Cc2ccc(N)cc2)oc1=O.
What is the InChIKey of 5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one?
The InChIKey is GYMNHVWKHCTDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-14-11(15)16-10(13-14)7-8-3-5-9(12)6-4-8/h3-6H,2,7,12H2,1H3.
What are the key properties of 5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one?
5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one has a molecular weight of 219.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminophenyl)methyl]-3-ethyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 45095362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).