4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine

C12H9BrN4O — CID 43518558

IUPAC4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(Nc2ccc(Br)cc2)c2nonc12
InChIInChI=1S/C12H9BrN4O/c13-7-1-3-8(4-2-7)15-10-6-5-9(14)11-12(10)17-18-16-11/h1-6,15H,14H2
InChIKeyHFOGMRUKPHLLQO-UHFFFAOYSA-N
MW305.13 g/mol
LogP3.31
Rot. Bonds2

About 4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 43518558) has the molecular formula C12H9BrN4O and a molecular weight of 305.13 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID43518558
Molecular FormulaC12H9BrN4O
Molecular Weight305.13 g/mol
Exact Mass304.00
IUPAC Name4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(Nc2ccc(Br)cc2)c2nonc12
InChIInChI=1S/C12H9BrN4O/c13-7-1-3-8(4-2-7)15-10-6-5-9(14)11-12(10)17-18-16-11/h1-6,15H,14H2
InChIKeyHFOGMRUKPHLLQO-UHFFFAOYSA-N
XLogP3.31
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 43518558) is 4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine is Nc1ccc(Nc2ccc(Br)cc2)c2nonc12.
What is the InChIKey of 4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is HFOGMRUKPHLLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c13-7-1-3-8(4-2-7)15-10-6-5-9(14)11-12(10)17-18-16-11/h1-6,15H,14H2.
What are the key properties of 4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 305.13 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromophenyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 43518558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).