3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline

C13H7BrCl2N2O — CID 95910795

IUPAC3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
SMILESNc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)c(Br)c1
InChIInChI=1S/C13H7BrCl2N2O/c14-9-5-7(17)1-2-8(9)13-18-11-4-6(15)3-10(16)12(11)19-13/h1-5H,17H2
InChIKeyPMRJTVMKJGIKCS-UHFFFAOYSA-N
MW358.02 g/mol
LogP5.15
Rot. Bonds1

About 3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline

3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline (PubChem CID 95910795) has the molecular formula C13H7BrCl2N2O and a molecular weight of 358.02 g/mol. Its IUPAC name is 3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
PubChem CID95910795
Molecular FormulaC13H7BrCl2N2O
Molecular Weight358.02 g/mol
Exact Mass355.91
IUPAC Name3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
SMILESNc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)c(Br)c1
InChIInChI=1S/C13H7BrCl2N2O/c14-9-5-7(17)1-2-8(9)13-18-11-4-6(15)3-10(16)12(11)19-13/h1-5H,17H2
InChIKeyPMRJTVMKJGIKCS-UHFFFAOYSA-N
XLogP5.15
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.02
LogP ≤ 55.15
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

2,4-dichloro-6-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
CID 107676133
3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910789
3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline
CID 95910791
2-(5,7-dichloro-1,3-benzoxazol-2-yl)-6-fluoroaniline
CID 107676426
3-chloro-2-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline
CID 107676323
5,7-dichloro-1,3-benzoxazol-2-amine
CID 46942325
3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910780
5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 736272
5,7-dichloro-2-(4-fluorophenyl)-1,3-benzoxazole
CID 94980518
4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenol
CID 136658117
3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 95910793
4-(7-chloro-1,3-benzoxazol-2-yl)-3-methoxyaniline
CID 107209324

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline (CID 95910795) is 3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline is Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline?
The InChIKey is PMRJTVMKJGIKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N2O/c14-9-5-7(17)1-2-8(9)13-18-11-4-6(15)3-10(16)12(11)19-13/h1-5H,17H2.
What are the key properties of 3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline?
3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline has a molecular weight of 358.02 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5,7-dichloro-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 95910795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).