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

C15H12BrN3O2 — CID 18525665

IUPAC2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCOc1ccc(Br)c(-c2nnc(-c3ccccc3N)o2)c1
InChIInChI=1S/C15H12BrN3O2/c1-20-9-6-7-12(16)11(8-9)15-19-18-14(21-15)10-4-2-3-5-13(10)17/h2-8H,17H2,1H3
InChIKeyLUEIKOBKCRYXBE-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.76
Rot. Bonds3

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

2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 18525665) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline
PubChem CID18525665
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESCOc1ccc(Br)c(-c2nnc(-c3ccccc3N)o2)c1
InChIInChI=1S/C15H12BrN3O2/c1-20-9-6-7-12(16)11(8-9)15-19-18-14(21-15)10-4-2-3-5-13(10)17/h2-8H,17H2,1H3
InChIKeyLUEIKOBKCRYXBE-UHFFFAOYSA-N
XLogP3.76
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 2799963
CID 2799963
CID 5297584
CID 5297584
CID 5297583
CID 5297583
CID 2799957
CID 2799957
CID 2799972
CID 2799972
CID 2799973
CID 2799973
CID 2799993
CID 2799993
CID 13111453
CID 13111453
CID 834523
CID 834523
CID 170458602
CID 170458602
CID 22432651
CID 22432651
CID 2799967
CID 2799967

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline (CID 18525665) is 2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline is COc1ccc(Br)c(-c2nnc(-c3ccccc3N)o2)c1.
What is the InChIKey of 2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is LUEIKOBKCRYXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-20-9-6-7-12(16)11(8-9)15-19-18-14(21-15)10-4-2-3-5-13(10)17/h2-8H,17H2,1H3.
What are the key properties of 2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline?
2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 346.18 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 18525665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).