4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine

C12H7BrClN3O2 — CID 43518701

IUPAC4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(Oc2ccc(Cl)cc2Br)c2nonc12
InChIInChI=1S/C12H7BrClN3O2/c13-7-5-6(14)1-3-9(7)18-10-4-2-8(15)11-12(10)17-19-16-11/h1-5H,15H2
InChIKeyDXLBHSUDLHWGFI-UHFFFAOYSA-N
MW340.56 g/mol
LogP4.01
Rot. Bonds2

About 4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine

4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine (PubChem CID 43518701) has the molecular formula C12H7BrClN3O2 and a molecular weight of 340.56 g/mol. Its IUPAC name is 4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine
PubChem CID43518701
Molecular FormulaC12H7BrClN3O2
Molecular Weight340.56 g/mol
Exact Mass338.94
IUPAC Name4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(Oc2ccc(Cl)cc2Br)c2nonc12
InChIInChI=1S/C12H7BrClN3O2/c13-7-5-6(14)1-3-9(7)18-10-4-2-8(15)11-12(10)17-19-16-11/h1-5H,15H2
InChIKeyDXLBHSUDLHWGFI-UHFFFAOYSA-N
XLogP4.01
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518747
4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 82717264
5-bromo-2-(2-bromo-4-chlorophenoxy)aniline
CID 29302429
2-(2-bromo-4-chlorophenoxy)-5-methylaniline
CID 43349571
4-(3-bromo-5-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 81321925
4-(4-chloro-3-methylphenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518735
2-(2-bromo-4-methylphenoxy)-4-chloroaniline
CID 113315875
4-(3,5-dimethoxyphenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43589811
3-(2-bromo-4-chlorophenoxy)-1-methylpyrazol-4-amine
CID 103079063
2-(2-bromophenoxy)-4-chloroaniline
CID 115469253
2-(2-bromo-4-chlorophenoxy)-6-fluoroaniline
CID 60789446
2-(2-bromo-4-methoxyphenoxy)-5-chloroaniline
CID 113443527

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine (CID 43518701) is 4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine is Nc1ccc(Oc2ccc(Cl)cc2Br)c2nonc12.
What is the InChIKey of 4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is DXLBHSUDLHWGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O2/c13-7-5-6(14)1-3-9(7)18-10-4-2-8(15)11-12(10)17-19-16-11/h1-5H,15H2.
What are the key properties of 4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine?
4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 340.56 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 43518701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).