4-[[butyl(methyl)amino]diazenyl]benzoic acid

C12H17N3O2 — CID 23274523

IUPAC4-[[butyl(methyl)amino]diazenyl]benzoic acid
SMILESCCCCN(C)/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17N3O2/c1-3-4-9-15(2)14-13-11-7-5-10(6-8-11)12(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)/b14-13+
InChIKeyNIHJLLRQVKJRSV-BUHFOSPRSA-N
MW235.29 g/mol
LogP3.12
Rot. Bonds6

About 4-[[butyl(methyl)amino]diazenyl]benzoic acid

4-[[butyl(methyl)amino]diazenyl]benzoic acid (PubChem CID 23274523) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-[[butyl(methyl)amino]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[butyl(methyl)amino]diazenyl]benzoic acid
PubChem CID23274523
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-[[butyl(methyl)amino]diazenyl]benzoic acid
SMILESCCCCN(C)/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17N3O2/c1-3-4-9-15(2)14-13-11-7-5-10(6-8-11)12(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)/b14-13+
InChIKeyNIHJLLRQVKJRSV-BUHFOSPRSA-N
XLogP3.12
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.12
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(methyl)amino]diazenyl]benzoic acid?
The IUPAC name of 4-[[butyl(methyl)amino]diazenyl]benzoic acid (CID 23274523) is 4-[[butyl(methyl)amino]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[butyl(methyl)amino]diazenyl]benzoic acid?
The canonical SMILES for 4-[[butyl(methyl)amino]diazenyl]benzoic acid is CCCCN(C)/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[butyl(methyl)amino]diazenyl]benzoic acid?
The InChIKey is NIHJLLRQVKJRSV-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-4-9-15(2)14-13-11-7-5-10(6-8-11)12(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)/b14-13+.
What are the key properties of 4-[[butyl(methyl)amino]diazenyl]benzoic acid?
4-[[butyl(methyl)amino]diazenyl]benzoic acid has a molecular weight of 235.29 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(methyl)amino]diazenyl]benzoic acid is sourced from PubChem (CID 23274523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).