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

C12H12BrN3O2 — CID 107813760

IUPAC2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(C3CCOC3)no2)ccc1Br
InChIInChI=1S/C12H12BrN3O2/c13-9-2-1-7(5-10(9)14)12-15-11(16-18-12)8-3-4-17-6-8/h1-2,5,8H,3-4,6,14H2
InChIKeyIEPKBWAVPQGOJI-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.59
Rot. Bonds2

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

2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107813760) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107813760
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cc(-c2nc(C3CCOC3)no2)ccc1Br
InChIInChI=1S/C12H12BrN3O2/c13-9-2-1-7(5-10(9)14)12-15-11(16-18-12)8-3-4-17-6-8/h1-2,5,8H,3-4,6,14H2
InChIKeyIEPKBWAVPQGOJI-UHFFFAOYSA-N
XLogP2.59
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.59
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

2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 107813765
5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65329882
3-[(3R)-oxolan-3-yl]-5-quinoxalin-6-yl-1,2,4-oxadiazole
CID 97436994
2-bromo-5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 107037383
5-(1H-indol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97455316
5-(4-ethylphenyl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97443285
N,N-dimethyl-3-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]aniline
CID 97433611
2-methoxy-5-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 97160932
5-(2,3-dihydro-1H-indol-5-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 65330487
5-(4-fluoro-3-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72911954
5-(furan-3-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97018511
5-(2-methyl-1,3-benzothiazol-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97444499

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 107813760) is 2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cc(-c2nc(C3CCOC3)no2)ccc1Br.
What is the InChIKey of 2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is IEPKBWAVPQGOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-9-2-1-7(5-10(9)14)12-15-11(16-18-12)8-3-4-17-6-8/h1-2,5,8H,3-4,6,14H2.
What are the key properties of 2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 310.15 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107813760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).