(4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate

C17H10Br2N2O2S — CID 102471987

IUPAC(4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate
SMILESO=C(Oc1ccc(/N=N/c2ccccc2)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C17H10Br2N2O2S/c18-15-10-14(16(19)24-15)17(22)23-13-8-6-12(7-9-13)21-20-11-4-2-1-3-5-11/h1-10H/b21-20+
InChIKeyMODJTDXEEYBVER-QZQOTICOSA-N
MW466.15 g/mol
LogP6.91
Rot. Bonds4

About (4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate

(4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate (PubChem CID 102471987) has the molecular formula C17H10Br2N2O2S and a molecular weight of 466.15 g/mol. Its IUPAC name is (4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate.

Molecular Properties

Compound Name(4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate
PubChem CID102471987
Molecular FormulaC17H10Br2N2O2S
Molecular Weight466.15 g/mol
Exact Mass463.88
IUPAC Name(4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate
SMILESO=C(Oc1ccc(/N=N/c2ccccc2)cc1)c1cc(Br)sc1Br
InChIInChI=1S/C17H10Br2N2O2S/c18-15-10-14(16(19)24-15)17(22)23-13-8-6-12(7-9-13)21-20-11-4-2-1-3-5-11/h1-10H/b21-20+
InChIKeyMODJTDXEEYBVER-QZQOTICOSA-N
XLogP6.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.15
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 175261100
diphenyl 2-bromo-3-chlorobenzene-1,4-dicarboxylate
CID 154131158
bis(4-phenyldiazenylphenyl) sulfate
CID 174735060
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
2-amino-3-[4-(diaminomethylideneamino)phenoxy]carbonylbenzoic acid
CID 142130881
CID 174112636
CID 174112636
(4-phenyldiazenylphenyl) 2-(ethenylamino)prop-2-enoate
CID 175474947
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217
3-bromo-4-phenoxycarbonylbenzoic acid
CID 139624346
(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid
CID 167797553
[3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate
CID 88760354
5-bromo-N-(4-phenyldiazenylphenyl)thiophene-2-carboxamide
CID 18293102

Frequently Asked Questions

What is the IUPAC name of (4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate?
The IUPAC name of (4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate (CID 102471987) is (4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate.
What is the SMILES notation for (4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate?
The canonical SMILES for (4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate is O=C(Oc1ccc(/N=N/c2ccccc2)cc1)c1cc(Br)sc1Br.
What is the InChIKey of (4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate?
The InChIKey is MODJTDXEEYBVER-QZQOTICOSA-N. The full InChI is InChI=1S/C17H10Br2N2O2S/c18-15-10-14(16(19)24-15)17(22)23-13-8-6-12(7-9-13)21-20-11-4-2-1-3-5-11/h1-10H/b21-20+.
What are the key properties of (4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate?
(4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate has a molecular weight of 466.15 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate is sourced from PubChem (CID 102471987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).