3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid

C14H13N3O3 — CID 3014617

IUPAC3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid
SMILESCOc1cc(/N=N/c2cccc(C(=O)O)c2)ccc1N
InChIInChI=1S/C14H13N3O3/c1-20-13-8-11(5-6-12(13)15)17-16-10-4-2-3-9(7-10)14(18)19/h2-8H,15H2,1H3,(H,18,19)/b17-16+
InChIKeyDOHWEOZHOWPEAB-WUKNDPDISA-N
MW271.28 g/mol
LogP3.39
Rot. Bonds4

About 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid

3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid (PubChem CID 3014617) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid
PubChem CID3014617
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid
SMILESCOc1cc(/N=N/c2cccc(C(=O)O)c2)ccc1N
InChIInChI=1S/C14H13N3O3/c1-20-13-8-11(5-6-12(13)15)17-16-10-4-2-3-9(7-10)14(18)19/h2-8H,15H2,1H3,(H,18,19)/b17-16+
InChIKeyDOHWEOZHOWPEAB-WUKNDPDISA-N
XLogP3.39
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-3-methoxyphenyl)diazenyl]benzoic acid?
The IUPAC name of 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid (CID 3014617) is 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid.
What is the SMILES notation for 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid?
The canonical SMILES for 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid is COc1cc(/N=N/c2cccc(C(=O)O)c2)ccc1N.
What is the InChIKey of 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid?
The InChIKey is DOHWEOZHOWPEAB-WUKNDPDISA-N. The full InChI is InChI=1S/C14H13N3O3/c1-20-13-8-11(5-6-12(13)15)17-16-10-4-2-3-9(7-10)14(18)19/h2-8H,15H2,1H3,(H,18,19)/b17-16+.
What are the key properties of 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid?
3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid has a molecular weight of 271.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoic acid is sourced from PubChem (CID 3014617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).