3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate

C14H12N3O3- — CID 21040284

IUPAC3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate
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)/p-1/b17-16+
InChIKeyDOHWEOZHOWPEAB-WUKNDPDISA-M
MW270.27 g/mol
LogP2.06
Rot. Bonds4

About 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate

3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate (PubChem CID 21040284) has the molecular formula C14H12N3O3- and a molecular weight of 270.27 g/mol. Its IUPAC name is 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate
PubChem CID21040284
Molecular FormulaC14H12N3O3-
Molecular Weight270.27 g/mol
Exact Mass270.09
IUPAC Name3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate
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)/p-1/b17-16+
InChIKeyDOHWEOZHOWPEAB-WUKNDPDISA-M
XLogP2.06
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]benzoate?
The IUPAC name of 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate (CID 21040284) is 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate?
The canonical SMILES for 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate is COc1cc(/N=N/c2cccc(C(=O)[O-])c2)ccc1N.
What is the InChIKey of 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate?
The InChIKey is DOHWEOZHOWPEAB-WUKNDPDISA-M. 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)/p-1/b17-16+.
What are the key properties of 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate?
3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate has a molecular weight of 270.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 21040284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).