3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline

C14H10ClN3O — CID 22060846

IUPAC3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1cccc(-c2nnc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C14H10ClN3O/c15-11-5-1-3-9(7-11)13-17-18-14(19-13)10-4-2-6-12(16)8-10/h1-8H,16H2
InChIKeyMIEDCKXMMQMZEQ-UHFFFAOYSA-N
MW271.71 g/mol
LogP3.64
Rot. Bonds2

About 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline

3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 22060846) has the molecular formula C14H10ClN3O and a molecular weight of 271.71 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline
PubChem CID22060846
Molecular FormulaC14H10ClN3O
Molecular Weight271.71 g/mol
Exact Mass271.05
IUPAC Name3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1cccc(-c2nnc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C14H10ClN3O/c15-11-5-1-3-9(7-11)13-17-18-14(19-13)10-4-2-6-12(16)8-10/h1-8H,16H2
InChIKeyMIEDCKXMMQMZEQ-UHFFFAOYSA-N
XLogP3.64
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 53.64
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 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline (CID 22060846) is 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline is Nc1cccc(-c2nnc(-c3cccc(Cl)c3)o2)c1.
What is the InChIKey of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is MIEDCKXMMQMZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O/c15-11-5-1-3-9(7-11)13-17-18-14(19-13)10-4-2-6-12(16)8-10/h1-8H,16H2.
What are the key properties of 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline?
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 271.71 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 22060846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).