ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate

C14H17N3O6 — CID 23276176

IUPACethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/N(C)C(=O)OCOC(C)=O)cc1
InChIInChI=1S/C14H17N3O6/c1-4-21-13(19)11-5-7-12(8-6-11)15-16-17(3)14(20)23-9-22-10(2)18/h5-8H,4,9H2,1-3H3/b16-15+
InChIKeyGGJFLJVTLSZFJA-FOCLMDBBSA-N
MW323.31 g/mol
LogP2.45
Rot. Bonds6

About ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate

ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate (PubChem CID 23276176) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate
PubChem CID23276176
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Nameethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/N(C)C(=O)OCOC(C)=O)cc1
InChIInChI=1S/C14H17N3O6/c1-4-21-13(19)11-5-7-12(8-6-11)15-16-17(3)14(20)23-9-22-10(2)18/h5-8H,4,9H2,1-3H3/b16-15+
InChIKeyGGJFLJVTLSZFJA-FOCLMDBBSA-N
XLogP2.45
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate
CID 71449714
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
ethyl 4-[[4-[[4-(2-hydroxyethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 145141087
ethyl 4-(thiophen-2-yldiazenyl)benzoate
CID 102298943
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
CID 67790291
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate (CID 23276176) is ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/N(C)C(=O)OCOC(C)=O)cc1.
What is the InChIKey of ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate?
The InChIKey is GGJFLJVTLSZFJA-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-4-21-13(19)11-5-7-12(8-6-11)15-16-17(3)14(20)23-9-22-10(2)18/h5-8H,4,9H2,1-3H3/b16-15+.
What are the key properties of ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate?
ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate has a molecular weight of 323.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate is sourced from PubChem (CID 23276176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).