2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol

C15H12BrN3O2 — CID 136712675

IUPAC2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1cccc(-c2nc(Cc3ccc(Br)cc3)no2)c1O
InChIInChI=1S/C15H12BrN3O2/c16-10-6-4-9(5-7-10)8-13-18-15(21-19-13)11-2-1-3-12(17)14(11)20/h1-7,20H,8,17H2
InChIKeyOOFQNDJLDSVVPQ-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.38
Rot. Bonds3

About 2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol

2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136712675) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136712675
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESNc1cccc(-c2nc(Cc3ccc(Br)cc3)no2)c1O
InChIInChI=1S/C15H12BrN3O2/c16-10-6-4-9(5-7-10)8-13-18-15(21-19-13)11-2-1-3-12(17)14(11)20/h1-7,20H,8,17H2
InChIKeyOOFQNDJLDSVVPQ-UHFFFAOYSA-N
XLogP3.38
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.38
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

2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152172
2-amino-6-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712755
2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62947735
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
CID 62073830
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136789880
2-amino-6-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712650
4-[[5-(2-amino-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 81498942
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882
2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62329723
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81498941
2-amino-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712652
4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136905965

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol (CID 136712675) is 2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol is Nc1cccc(-c2nc(Cc3ccc(Br)cc3)no2)c1O.
What is the InChIKey of 2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is OOFQNDJLDSVVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-10-6-4-9(5-7-10)8-13-18-15(21-19-13)11-2-1-3-12(17)14(11)20/h1-7,20H,8,17H2.
What are the key properties of 2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol?
2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 346.18 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136712675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).