4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine

C13H10BrN3O2 — CID 82828278

IUPAC4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(OCc2ccc(Br)cc2)c2nonc12
InChIInChI=1S/C13H10BrN3O2/c14-9-3-1-8(2-4-9)7-18-11-6-5-10(15)12-13(11)17-19-16-12/h1-6H,7,15H2
InChIKeyWWMGQHIMFVPZAC-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.15
Rot. Bonds3

About 4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine

4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine (PubChem CID 82828278) has the molecular formula C13H10BrN3O2 and a molecular weight of 320.15 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine
PubChem CID82828278
Molecular FormulaC13H10BrN3O2
Molecular Weight320.15 g/mol
Exact Mass319.00
IUPAC Name4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine
SMILESNc1ccc(OCc2ccc(Br)cc2)c2nonc12
InChIInChI=1S/C13H10BrN3O2/c14-9-3-1-8(2-4-9)7-18-11-6-5-10(15)12-13(11)17-19-16-12/h1-6H,7,15H2
InChIKeyWWMGQHIMFVPZAC-UHFFFAOYSA-N
XLogP3.15
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.15
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-(2-methoxyethoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518708
4-(4-bromo-2-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518747
2,1,3-benzoxadiazole-4,7-diamine
CID 591590
[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 60878481
4-(3-bromo-5-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 81321925
4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518558
4-(2-bromo-4-chlorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 43518701
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
1,4-dibromo-2-[(4-bromophenyl)methoxy]benzene
CID 59330950
4-cyclopentyloxy-2,1,3-benzoxadiazol-7-amine
CID 43518651

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine (CID 82828278) is 4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine is Nc1ccc(OCc2ccc(Br)cc2)c2nonc12.
What is the InChIKey of 4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine?
The InChIKey is WWMGQHIMFVPZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2/c14-9-3-1-8(2-4-9)7-18-11-6-5-10(15)12-13(11)17-19-16-12/h1-6H,7,15H2.
What are the key properties of 4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine?
4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine has a molecular weight of 320.15 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methoxy]-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 82828278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).