3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol

C16H11BrClN3O2 — CID 136784298

IUPAC3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol
SMILESOc1c(Cl)c(/N=N/c2ccc(Br)cc2)c(O)n1-c1ccccc1
InChIInChI=1S/C16H11BrClN3O2/c17-10-6-8-11(9-7-10)19-20-14-13(18)15(22)21(16(14)23)12-4-2-1-3-5-12/h1-9,22-23H/b20-19+
InChIKeyRDJIQZFQBSUCQK-FMQUCBEESA-N
MW392.64 g/mol
LogP5.72
Rot. Bonds3

About 3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol

3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol (PubChem CID 136784298) has the molecular formula C16H11BrClN3O2 and a molecular weight of 392.64 g/mol. Its IUPAC name is 3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol
PubChem CID136784298
Molecular FormulaC16H11BrClN3O2
Molecular Weight392.64 g/mol
Exact Mass390.97
IUPAC Name3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol
SMILESOc1c(Cl)c(/N=N/c2ccc(Br)cc2)c(O)n1-c1ccccc1
InChIInChI=1S/C16H11BrClN3O2/c17-10-6-8-11(9-7-10)19-20-14-13(18)15(22)21(16(14)23)12-4-2-1-3-5-12/h1-9,22-23H/b20-19+
InChIKeyRDJIQZFQBSUCQK-FMQUCBEESA-N
XLogP5.72
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.64
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol?
The IUPAC name of 3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol (CID 136784298) is 3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol.
What is the SMILES notation for 3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol?
The canonical SMILES for 3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol is Oc1c(Cl)c(/N=N/c2ccc(Br)cc2)c(O)n1-c1ccccc1.
What is the InChIKey of 3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol?
The InChIKey is RDJIQZFQBSUCQK-FMQUCBEESA-N. The full InChI is InChI=1S/C16H11BrClN3O2/c17-10-6-8-11(9-7-10)19-20-14-13(18)15(22)21(16(14)23)12-4-2-1-3-5-12/h1-9,22-23H/b20-19+.
What are the key properties of 3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol?
3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol has a molecular weight of 392.64 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol is sourced from PubChem (CID 136784298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).