4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline

C9H9N3O — CID 18188176

IUPAC4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
SMILESCc1nc(-c2ccc(N)cc2)no1
InChIInChI=1S/C9H9N3O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3
InChIKeyGXOWTIUKDYSZKJ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.63
Rot. Bonds1

About 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline

4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline (PubChem CID 18188176) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline.

Molecular Properties

Compound Name4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
PubChem CID18188176
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
SMILESCc1nc(-c2ccc(N)cc2)no1
InChIInChI=1S/C9H9N3O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3
InChIKeyGXOWTIUKDYSZKJ-UHFFFAOYSA-N
XLogP1.63
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline?
The IUPAC name of 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline (CID 18188176) is 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline.
What is the SMILES notation for 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline?
The canonical SMILES for 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline is Cc1nc(-c2ccc(N)cc2)no1.
What is the InChIKey of 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline?
The InChIKey is GXOWTIUKDYSZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3.
What are the key properties of 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline?
4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline has a molecular weight of 175.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline is sourced from PubChem (CID 18188176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).