2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol

C13H11Br2N3O — CID 123165405

IUPAC2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol
SMILESCc1c(Br)cc(C/N=N/c2ccccn2)c(O)c1Br
InChIInChI=1S/C13H11Br2N3O/c1-8-10(14)6-9(13(19)12(8)15)7-17-18-11-4-2-3-5-16-11/h2-6,19H,7H2,1H3/b18-17+
InChIKeyTXVXWYIKEQCXGV-ISLYRVAYSA-N
MW385.06 g/mol
LogP4.90
Rot. Bonds3

About 2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol

2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol (PubChem CID 123165405) has the molecular formula C13H11Br2N3O and a molecular weight of 385.06 g/mol. Its IUPAC name is 2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol
PubChem CID123165405
Molecular FormulaC13H11Br2N3O
Molecular Weight385.06 g/mol
Exact Mass382.93
IUPAC Name2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol
SMILESCc1c(Br)cc(C/N=N/c2ccccn2)c(O)c1Br
InChIInChI=1S/C13H11Br2N3O/c1-8-10(14)6-9(13(19)12(8)15)7-17-18-11-4-2-3-5-16-11/h2-6,19H,7H2,1H3/b18-17+
InChIKeyTXVXWYIKEQCXGV-ISLYRVAYSA-N
XLogP4.90
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.06
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol?
The IUPAC name of 2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol (CID 123165405) is 2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol.
What is the SMILES notation for 2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol?
The canonical SMILES for 2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol is Cc1c(Br)cc(C/N=N/c2ccccn2)c(O)c1Br.
What is the InChIKey of 2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol?
The InChIKey is TXVXWYIKEQCXGV-ISLYRVAYSA-N. The full InChI is InChI=1S/C13H11Br2N3O/c1-8-10(14)6-9(13(19)12(8)15)7-17-18-11-4-2-3-5-16-11/h2-6,19H,7H2,1H3/b18-17+.
What are the key properties of 2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol?
2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol has a molecular weight of 385.06 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-3-methyl-6-[(pyridin-2-yldiazenyl)methyl]phenol is sourced from PubChem (CID 123165405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).