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

C9H8BrN3O — CID 84708074

IUPAC3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESNc1cccc(Cc2nnc(Br)o2)c1
InChIInChI=1S/C9H8BrN3O/c10-9-13-12-8(14-9)5-6-2-1-3-7(11)4-6/h1-4H,5,11H2
InChIKeyMGUYBTTUJJCVCQ-UHFFFAOYSA-N
MW254.09 g/mol
LogP2.01
Rot. Bonds2

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

3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 84708074) has the molecular formula C9H8BrN3O and a molecular weight of 254.09 g/mol. Its IUPAC name is 3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID84708074
Molecular FormulaC9H8BrN3O
Molecular Weight254.09 g/mol
Exact Mass252.99
IUPAC Name3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESNc1cccc(Cc2nnc(Br)o2)c1
InChIInChI=1S/C9H8BrN3O/c10-9-13-12-8(14-9)5-6-2-1-3-7(11)4-6/h1-4H,5,11H2
InChIKeyMGUYBTTUJJCVCQ-UHFFFAOYSA-N
XLogP2.01
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole
CID 82306710
1-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62857911
4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 95909479
4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
CID 19542259
2-bromo-5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 114771364
3-(1H-pyrazol-5-ylmethyl)aniline
CID 96630636
2-bromo-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 114771095
ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619281
3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345616
4-[(3-aminophenyl)methyl]benzene-1,2-diamine;trihydrochloride
CID 18353599
3-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 69380525
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136727

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 84708074) is 3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline is Nc1cccc(Cc2nnc(Br)o2)c1.
What is the InChIKey of 3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is MGUYBTTUJJCVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O/c10-9-13-12-8(14-9)5-6-2-1-3-7(11)4-6/h1-4H,5,11H2.
What are the key properties of 3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline?
3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 254.09 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 84708074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).