2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol

C15H12ClN3O2 — CID 60837583

IUPAC2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1ccc(-c2nc(Cc3cccc(Cl)c3)no2)cc1O
InChIInChI=1S/C15H12ClN3O2/c16-11-3-1-2-9(6-11)7-14-18-15(21-19-14)10-4-5-12(17)13(20)8-10/h1-6,8,20H,7,17H2
InChIKeyPKIPXEHDDAOCHU-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.27
Rot. Bonds3

About 2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol

2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 60837583) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID60837583
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1ccc(-c2nc(Cc3cccc(Cl)c3)no2)cc1O
InChIInChI=1S/C15H12ClN3O2/c16-11-3-1-2-9(6-11)7-14-18-15(21-19-14)10-4-5-12(17)13(20)8-10/h1-6,8,20H,7,17H2
InChIKeyPKIPXEHDDAOCHU-UHFFFAOYSA-N
XLogP3.27
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 60893719
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 43329960
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 43152214
4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904425
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011336
3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61399115
2-methyl-5-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63844920
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
CID 63188232
[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63757779
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-ethylthiophen-2-amine
CID 63614342
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 43329946
2-chloro-5-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62553257

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol (CID 60837583) is 2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol is Nc1ccc(-c2nc(Cc3cccc(Cl)c3)no2)cc1O.
What is the InChIKey of 2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is PKIPXEHDDAOCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-11-3-1-2-9(6-11)7-14-18-15(21-19-14)10-4-5-12(17)13(20)8-10/h1-6,8,20H,7,17H2.
What are the key properties of 2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 301.73 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 60837583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).