3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid

C18H20N2O2 — CID 91896857

IUPAC3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid
SMILESCC(C)(C)c1ccc(C/N=N/c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H20N2O2/c1-18(2,3)15-9-7-13(8-10-15)12-19-20-16-6-4-5-14(11-16)17(21)22/h4-11H,12H2,1-3H3,(H,21,22)/b20-19+
InChIKeyXMZZPGDFEBTKGR-FMQUCBEESA-N
MW296.37 g/mol
LogP4.97
Rot. Bonds4

About 3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid

3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid (PubChem CID 91896857) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid
PubChem CID91896857
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid
SMILESCC(C)(C)c1ccc(C/N=N/c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C18H20N2O2/c1-18(2,3)15-9-7-13(8-10-15)12-19-20-16-6-4-5-14(11-16)17(21)22/h4-11H,12H2,1-3H3,(H,21,22)/b20-19+
InChIKeyXMZZPGDFEBTKGR-FMQUCBEESA-N
XLogP4.97
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-aminophenyl)methyldiazenyl]benzoic acid
CID 91202779
3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid
CID 91896858
3-phenyldiazenylbenzoic acid
CID 555783
3-(aminodiazenyl)benzoic acid
CID 147903566
3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid
CID 135853153
4-[(4-propan-2-ylphenyl)methyldiazenyl]benzoic acid
CID 91897533
3-(1-aminoethylideneamino)benzoic acid
CID 10775025
3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
CID 125449010
4-(quinolin-6-ylmethyldiazenyl)benzoic acid
CID 91899522
4-[[3-methoxy-4-(3-methoxybenzoyl)oxyphenyl]methyldiazenyl]benzoic acid
CID 91897133
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid (CID 91896857) is 3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid is CC(C)(C)c1ccc(C/N=N/c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid?
The InChIKey is XMZZPGDFEBTKGR-FMQUCBEESA-N. The full InChI is InChI=1S/C18H20N2O2/c1-18(2,3)15-9-7-13(8-10-15)12-19-20-16-6-4-5-14(11-16)17(21)22/h4-11H,12H2,1-3H3,(H,21,22)/b20-19+.
What are the key properties of 3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid?
3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid is sourced from PubChem (CID 91896857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).