3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline

C13H9BrN2O2 — CID 103589190

IUPAC3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline
SMILESNc1cc(Br)cc(Oc2nc3ccccc3o2)c1
InChIInChI=1S/C13H9BrN2O2/c14-8-5-9(15)7-10(6-8)17-13-16-11-3-1-2-4-12(11)18-13/h1-7H,15H2
InChIKeyMKLOOVQYVSDALM-UHFFFAOYSA-N
MW305.13 g/mol
LogP3.96
Rot. Bonds2

About 3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline

3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline (PubChem CID 103589190) has the molecular formula C13H9BrN2O2 and a molecular weight of 305.13 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline
PubChem CID103589190
Molecular FormulaC13H9BrN2O2
Molecular Weight305.13 g/mol
Exact Mass303.98
IUPAC Name3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline
SMILESNc1cc(Br)cc(Oc2nc3ccccc3o2)c1
InChIInChI=1S/C13H9BrN2O2/c14-8-5-9(15)7-10(6-8)17-13-16-11-3-1-2-4-12(11)18-13/h1-7H,15H2
InChIKeyMKLOOVQYVSDALM-UHFFFAOYSA-N
XLogP3.96
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 53.96
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-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-1,3-benzoxazole
CID 155662899
3-bromo-5-quinoxalin-2-yloxyaniline
CID 103589192
2-(2-bromo-4-methoxyphenoxy)-1,3-benzoxazole
CID 104707726
2-(7-iodonaphthalen-2-yl)oxy-1,3-benzoxazole
CID 145224896
2-(1,3-benzoxazol-2-yloxy)-4,5-dichloroaniline
CID 107501142
2-(1,3-benzoxazol-2-yloxy)-4-methoxyaniline
CID 102703092
4-(1,3-benzoxazol-2-yloxy)-5-fluoro-2-methylaniline
CID 114417599
[3-(1,3-benzoxazol-2-yloxy)phenyl]methanol
CID 79869656
3-bromo-5-quinazolin-4-yloxyaniline
CID 103589063
5-(1,3-benzoxazol-2-yloxy)pyridine-3-carboxylic acid
CID 63850200
2-[2-(trifluoromethyl)quinolin-7-yl]oxy-1,3-benzoxazole
CID 47079119
2-[3-(1,3-benzoxazol-2-yl)-5-(3,5-dibromophenyl)phenyl]-1,3-benzoxazole
CID 129148229

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline?
The IUPAC name of 3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline (CID 103589190) is 3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline?
The canonical SMILES for 3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline is Nc1cc(Br)cc(Oc2nc3ccccc3o2)c1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline?
The InChIKey is MKLOOVQYVSDALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O2/c14-8-5-9(15)7-10(6-8)17-13-16-11-3-1-2-4-12(11)18-13/h1-7H,15H2.
What are the key properties of 3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline?
3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline has a molecular weight of 305.13 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yloxy)-5-bromoaniline is sourced from PubChem (CID 103589190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).