3-(7-bromo-1,3-benzoxazol-2-yl)aniline

C13H9BrN2O — CID 79017519

IUPAC3-(7-bromo-1,3-benzoxazol-2-yl)aniline
SMILESNc1cccc(-c2nc3cccc(Br)c3o2)c1
InChIInChI=1S/C13H9BrN2O/c14-10-5-2-6-11-12(10)17-13(16-11)8-3-1-4-9(15)7-8/h1-7H,15H2
InChIKeyLGDIXKSMXCIYCO-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.84
Rot. Bonds1

About 3-(7-bromo-1,3-benzoxazol-2-yl)aniline

3-(7-bromo-1,3-benzoxazol-2-yl)aniline (PubChem CID 79017519) has the molecular formula C13H9BrN2O and a molecular weight of 289.13 g/mol. Its IUPAC name is 3-(7-bromo-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-(7-bromo-1,3-benzoxazol-2-yl)aniline
PubChem CID79017519
Molecular FormulaC13H9BrN2O
Molecular Weight289.13 g/mol
Exact Mass287.99
IUPAC Name3-(7-bromo-1,3-benzoxazol-2-yl)aniline
SMILESNc1cccc(-c2nc3cccc(Br)c3o2)c1
InChIInChI=1S/C13H9BrN2O/c14-10-5-2-6-11-12(10)17-13(16-11)8-3-1-4-9(15)7-8/h1-7H,15H2
InChIKeyLGDIXKSMXCIYCO-UHFFFAOYSA-N
XLogP3.84
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-2-(3-methylphenyl)-1,3-benzoxazole
CID 82233864
3-(7-bromo-1,3-benzoxazol-2-yl)-4-fluoroaniline
CID 81496256
3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline
CID 28690975
3-(7-bromo-1,3-benzoxazol-2-yl)naphthalen-2-amine
CID 81496235
2-(7-bromo-1,3-benzoxazol-2-yl)-5-(trifluoromethyl)aniline
CID 81494729
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
4-(7-bromo-1,3-benzoxazol-2-yl)-3-fluorophenol
CID 135415997
7-bromo-2-fluoro-1,3-benzoxazole
CID 131072299
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
7-bromo-2-(3-fluorophenyl)-5-methyl-1,3-benzoxazole
CID 82095605
5-bromo-2-(3-methylphenyl)-1,3-benzoxazol-7-amine
CID 82095595
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62829126

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-(7-bromo-1,3-benzoxazol-2-yl)aniline (CID 79017519) is 3-(7-bromo-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-(7-bromo-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-(7-bromo-1,3-benzoxazol-2-yl)aniline is Nc1cccc(-c2nc3cccc(Br)c3o2)c1.
What is the InChIKey of 3-(7-bromo-1,3-benzoxazol-2-yl)aniline?
The InChIKey is LGDIXKSMXCIYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O/c14-10-5-2-6-11-12(10)17-13(16-11)8-3-1-4-9(15)7-8/h1-7H,15H2.
What are the key properties of 3-(7-bromo-1,3-benzoxazol-2-yl)aniline?
3-(7-bromo-1,3-benzoxazol-2-yl)aniline has a molecular weight of 289.13 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 79017519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).