5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline

C17H11BrN2O — CID 91679227

IUPAC5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline
SMILESNc1cc(-c2nc3c(ccc4ccccc43)o2)ccc1Br
InChIInChI=1S/C17H11BrN2O/c18-13-7-5-11(9-14(13)19)17-20-16-12-4-2-1-3-10(12)6-8-15(16)21-17/h1-9H,19H2
InChIKeyGUCBMHFGFARUSX-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.99
Rot. Bonds1

About 5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline

5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline (PubChem CID 91679227) has the molecular formula C17H11BrN2O and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline.

Molecular Properties

Compound Name5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline
PubChem CID91679227
Molecular FormulaC17H11BrN2O
Molecular Weight339.19 g/mol
Exact Mass338.01
IUPAC Name5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline
SMILESNc1cc(-c2nc3c(ccc4ccccc43)o2)ccc1Br
InChIInChI=1S/C17H11BrN2O/c18-13-7-5-11(9-14(13)19)17-20-16-12-4-2-1-3-10(12)6-8-15(16)21-17/h1-9H,19H2
InChIKeyGUCBMHFGFARUSX-UHFFFAOYSA-N
XLogP4.99
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.99
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

2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 107813887
2-(3-methylphenyl)benzo[e][1,3]benzoxazole
CID 95911000
bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium
CID 139246627
N-[(3-benzo[e][1,3]benzoxazol-2-ylphenyl)carbamothioyl]-2-bromobenzamide
CID 4566084
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)naphthalene-1-carboxamide
CID 3314222
N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methylbenzamide
CID 1047427
2-pyren-1-ylbenzo[e][1,3]benzoxazole
CID 71545071
8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole
CID 170122475
N,4-diphenyl-N-[4-(2-phenylbenzo[e][1,3]benzoxazol-8-yl)phenyl]aniline
CID 170026606
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-chlorobenzamide
CID 40619533
5-bromo-2-(4-nitrophenyl)benzo[e][1,3]benzoxazole
CID 3718560
7-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[e][1,3]benzoxazole
CID 138633590

Frequently Asked Questions

What is the IUPAC name of 5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline?
The IUPAC name of 5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline (CID 91679227) is 5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline.
What is the SMILES notation for 5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline?
The canonical SMILES for 5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline is Nc1cc(-c2nc3c(ccc4ccccc43)o2)ccc1Br.
What is the InChIKey of 5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline?
The InChIKey is GUCBMHFGFARUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O/c18-13-7-5-11(9-14(13)19)17-20-16-12-4-2-1-3-10(12)6-8-15(16)21-17/h1-9H,19H2.
What are the key properties of 5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline?
5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline has a molecular weight of 339.19 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline is sourced from PubChem (CID 91679227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).