Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate

C14H12N3NaO3 — CID 23696755

IUPACsodium 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate
SMILESCOC1=C(C=CC(=C1)N=NC2=CC=CC(=C2)C(=O)[O-])N.[Na+]
InChIInChI=1S/C14H13N3O3.Na/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);/q;+1/p-1
InChIKeyAJDMQIQLQVJZFF-UHFFFAOYSA-M
MW293.25 g/mol
LogP—
Rot. Bonds4

About Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate

Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate (PubChem CID 23696755) has the molecular formula C14H12N3NaO3 and a molecular weight of 293.25 g/mol. Its IUPAC name is sodium 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound NameSodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate
PubChem CID23696755
Molecular FormulaC14H12N3NaO3
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Namesodium 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate
SMILESCOC1=C(C=CC(=C1)N=NC2=CC=CC(=C2)C(=O)[O-])N.[Na+]
InChIInChI=1S/C14H13N3O3.Na/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);/q;+1/p-1
InChIKeyAJDMQIQLQVJZFF-UHFFFAOYSA-M
XLogP—
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity367

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
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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Related Compounds

Benzenediazonium, 4-(benzoylamino)-2-methoxy-5-methyl-
CID 119712
Bis(3-amino-4-methoxyphenyl)methanone
CID 755692
Methyl 3-Amino-4-methoxybenzoate
CID 2734814
ACS No 126
CID 6931693
tert-Butyl 3-amino-5-methoxybenzoate
CID 23137481
Methyl 3-amino-4-(benzyloxy)benzoate
CID 43380303
Methyl 3,4-diamino-5-methoxybenzoate
CID 122501466
Methyl 3-amino-4-fluoro-5-methoxybenzoate
CID 84668670
2FE7Mey2AC
CID 3014617
Phenol, 2-amino-, 1-benzoate
CID 12860881
Diaminophenyl benzoate
CID 20145635
3-Aminophenyl benzoate
CID 54302118

Frequently Asked Questions

What is the IUPAC name of Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate?
The IUPAC name of Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate (CID 23696755) is sodium 3-[(4-amino-3-methoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate?
The canonical SMILES for Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate is COC1=C(C=CC(=C1)N=NC2=CC=CC(=C2)C(=O)[O-])N.[Na+].
What is the InChIKey of Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate?
The InChIKey is AJDMQIQLQVJZFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3O3.Na/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);/q;+1/p-1.
What are the key properties of Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate?
Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate has a molecular weight of 293.25 g/mol, XLogP of not available, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 3-[(4-amino-3-methoxyphenyl)azo]benzoate is sourced from PubChem (CID 23696755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).