4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol

C21H18BrN3O — CID 137242238

IUPAC4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol
SMILESCc1ccc(/N=C/c2cc(/N=N/c3ccccc3Br)ccc2O)cc1C
InChIInChI=1S/C21H18BrN3O/c1-14-7-8-17(11-15(14)2)23-13-16-12-18(9-10-21(16)26)24-25-20-6-4-3-5-19(20)22/h3-13,26H,1-2H3/b23-13+,25-24+
InChIKeyFXDPJONWDLHFDK-JLUADYMRSA-N
MW408.30 g/mol
LogP6.94
Rot. Bonds4

About 4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol

4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol (PubChem CID 137242238) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol
PubChem CID137242238
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol
SMILESCc1ccc(/N=C/c2cc(/N=N/c3ccccc3Br)ccc2O)cc1C
InChIInChI=1S/C21H18BrN3O/c1-14-7-8-17(11-15(14)2)23-13-16-12-18(9-10-21(16)26)24-25-20-6-4-3-5-19(20)22/h3-13,26H,1-2H3/b23-13+,25-24+
InChIKeyFXDPJONWDLHFDK-JLUADYMRSA-N
XLogP6.94
TPSA57.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol?
The IUPAC name of 4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol (CID 137242238) is 4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol.
What is the SMILES notation for 4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol?
The canonical SMILES for 4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol is Cc1ccc(/N=C/c2cc(/N=N/c3ccccc3Br)ccc2O)cc1C.
What is the InChIKey of 4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol?
The InChIKey is FXDPJONWDLHFDK-JLUADYMRSA-N. The full InChI is InChI=1S/C21H18BrN3O/c1-14-7-8-17(11-15(14)2)23-13-16-12-18(9-10-21(16)26)24-25-20-6-4-3-5-19(20)22/h3-13,26H,1-2H3/b23-13+,25-24+.
What are the key properties of 4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol?
4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol has a molecular weight of 408.30 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol is sourced from PubChem (CID 137242238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).