5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one

C8H7N3O2 — CID 59465568

IUPAC5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one
SMILESNc1cccc(-c2n[nH]c(=O)o2)c1
InChIInChI=1S/C8H7N3O2/c9-6-3-1-2-5(4-6)7-10-11-8(12)13-7/h1-4H,9H2,(H,11,12)
InChIKeyFMEJFHGVOSDBJC-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.61
Rot. Bonds1

About 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one

5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 59465568) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one
PubChem CID59465568
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one
SMILESNc1cccc(-c2n[nH]c(=O)o2)c1
InChIInChI=1S/C8H7N3O2/c9-6-3-1-2-5(4-6)7-10-11-8(12)13-7/h1-4H,9H2,(H,11,12)
InChIKeyFMEJFHGVOSDBJC-UHFFFAOYSA-N
XLogP0.61
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one (CID 59465568) is 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one is Nc1cccc(-c2n[nH]c(=O)o2)c1.
What is the InChIKey of 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is FMEJFHGVOSDBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-6-3-1-2-5(4-6)7-10-11-8(12)13-7/h1-4H,9H2,(H,11,12).
What are the key properties of 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one?
5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one has a molecular weight of 177.16 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 59465568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).