[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid

C14H13BN2O4 — CID 153366084

IUPAC[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
SMILESCOC(=O)c1ccc(/N=N/c2ccccc2B(O)O)cc1
InChIInChI=1S/C14H13BN2O4/c1-21-14(18)10-6-8-11(9-7-10)16-17-13-5-3-2-4-12(13)15(19)20/h2-9,19-20H,1H3/b17-16+
InChIKeyBYWSXZWCDFHZNK-WUKNDPDISA-N
MW284.08 g/mol
LogP1.57
Rot. Bonds4

About [2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid

[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid (PubChem CID 153366084) has the molecular formula C14H13BN2O4 and a molecular weight of 284.08 g/mol. Its IUPAC name is [2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
PubChem CID153366084
Molecular FormulaC14H13BN2O4
Molecular Weight284.08 g/mol
Exact Mass284.10
IUPAC Name[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
SMILESCOC(=O)c1ccc(/N=N/c2ccccc2B(O)O)cc1
InChIInChI=1S/C14H13BN2O4/c1-21-14(18)10-6-8-11(9-7-10)16-17-13-5-3-2-4-12(13)15(19)20/h2-9,19-20H,1H3/b17-16+
InChIKeyBYWSXZWCDFHZNK-WUKNDPDISA-N
XLogP1.57
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid
CID 158699237
methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
CID 20833878
methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 135790030
[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
CID 86695989
methyl 4-[[4-(2,6-dimethoxyphenyl)phenyl]diazenyl]benzoate
CID 177445154
methyl 4-diphenylboranylbenzoate
CID 174031227
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794481
dimethyl 4-methyl-5-phenyldiazenylbenzene-1,3-dicarboxylate
CID 163970914
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-(sulfinylamino)benzoate
CID 13212869

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid?
The IUPAC name of [2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid (CID 153366084) is [2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid?
The canonical SMILES for [2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid is COC(=O)c1ccc(/N=N/c2ccccc2B(O)O)cc1.
What is the InChIKey of [2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid?
The InChIKey is BYWSXZWCDFHZNK-WUKNDPDISA-N. The full InChI is InChI=1S/C14H13BN2O4/c1-21-14(18)10-6-8-11(9-7-10)16-17-13-5-3-2-4-12(13)15(19)20/h2-9,19-20H,1H3/b17-16+.
What are the key properties of [2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid?
[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid has a molecular weight of 284.08 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid is sourced from PubChem (CID 153366084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).