ethyl 5-acetyloxy-3-diazoindole-2-carboxylate

C13H11N3O4 — CID 91078354

IUPACethyl 5-acetyloxy-3-diazoindole-2-carboxylate
SMILESCCOC(=O)C1=Nc2ccc(OC(C)=O)cc2C1=[N+]=[N-]
InChIInChI=1S/C13H11N3O4/c1-3-19-13(18)12-11(16-14)9-6-8(20-7(2)17)4-5-10(9)15-12/h4-6H,3H2,1-2H3
InChIKeyNNQCUPFVHUEFTE-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.28
Rot. Bonds3

About ethyl 5-acetyloxy-3-diazoindole-2-carboxylate

ethyl 5-acetyloxy-3-diazoindole-2-carboxylate (PubChem CID 91078354) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is ethyl 5-acetyloxy-3-diazoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-3-diazoindole-2-carboxylate
PubChem CID91078354
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Nameethyl 5-acetyloxy-3-diazoindole-2-carboxylate
SMILESCCOC(=O)C1=Nc2ccc(OC(C)=O)cc2C1=[N+]=[N-]
InChIInChI=1S/C13H11N3O4/c1-3-19-13(18)12-11(16-14)9-6-8(20-7(2)17)4-5-10(9)15-12/h4-6H,3H2,1-2H3
InChIKeyNNQCUPFVHUEFTE-UHFFFAOYSA-N
XLogP1.28
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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(3-carbonochloridoyl-4-ethoxyphenyl) acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-3-diazoindole-2-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-3-diazoindole-2-carboxylate (CID 91078354) is ethyl 5-acetyloxy-3-diazoindole-2-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-3-diazoindole-2-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-3-diazoindole-2-carboxylate is CCOC(=O)C1=Nc2ccc(OC(C)=O)cc2C1=[N+]=[N-].
What is the InChIKey of ethyl 5-acetyloxy-3-diazoindole-2-carboxylate?
The InChIKey is NNQCUPFVHUEFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-3-19-13(18)12-11(16-14)9-6-8(20-7(2)17)4-5-10(9)15-12/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-acetyloxy-3-diazoindole-2-carboxylate?
ethyl 5-acetyloxy-3-diazoindole-2-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-3-diazoindole-2-carboxylate is sourced from PubChem (CID 91078354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).