ethyl 3-diazo-2-oxoindole-1-carboxylate

C11H9N3O3 — CID 141413601

IUPACethyl 3-diazo-2-oxoindole-1-carboxylate
SMILESCCOC(=O)N1C(=O)C(=[N+]=[N-])c2ccccc21
InChIInChI=1S/C11H9N3O3/c1-2-17-11(16)14-8-6-4-3-5-7(8)9(13-12)10(14)15/h3-6H,2H2,1H3
InChIKeyJESMOJRWVVHQPT-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.21
Rot. Bonds1

About ethyl 3-diazo-2-oxoindole-1-carboxylate

ethyl 3-diazo-2-oxoindole-1-carboxylate (PubChem CID 141413601) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is ethyl 3-diazo-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-diazo-2-oxoindole-1-carboxylate
PubChem CID141413601
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Nameethyl 3-diazo-2-oxoindole-1-carboxylate
SMILESCCOC(=O)N1C(=O)C(=[N+]=[N-])c2ccccc21
InChIInChI=1S/C11H9N3O3/c1-2-17-11(16)14-8-6-4-3-5-7(8)9(13-12)10(14)15/h3-6H,2H2,1H3
InChIKeyJESMOJRWVVHQPT-UHFFFAOYSA-N
XLogP1.21
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-diazo-2-oxoindole-1-carboxylate?
The IUPAC name of ethyl 3-diazo-2-oxoindole-1-carboxylate (CID 141413601) is ethyl 3-diazo-2-oxoindole-1-carboxylate.
What is the SMILES notation for ethyl 3-diazo-2-oxoindole-1-carboxylate?
The canonical SMILES for ethyl 3-diazo-2-oxoindole-1-carboxylate is CCOC(=O)N1C(=O)C(=[N+]=[N-])c2ccccc21.
What is the InChIKey of ethyl 3-diazo-2-oxoindole-1-carboxylate?
The InChIKey is JESMOJRWVVHQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-2-17-11(16)14-8-6-4-3-5-7(8)9(13-12)10(14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-diazo-2-oxoindole-1-carboxylate?
ethyl 3-diazo-2-oxoindole-1-carboxylate has a molecular weight of 231.21 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diazo-2-oxoindole-1-carboxylate is sourced from PubChem (CID 141413601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).