diethyl 2-(indazol-1-yliminomethyl)propanedioate

C15H17N3O4 — CID 57218066

IUPACdiethyl 2-(indazol-1-yliminomethyl)propanedioate
SMILESCCOC(=O)C(C=Nn1ncc2ccccc21)C(=O)OCC
InChIInChI=1S/C15H17N3O4/c1-3-21-14(19)12(15(20)22-4-2)10-17-18-13-8-6-5-7-11(13)9-16-18/h5-10,12H,3-4H2,1-2H3
InChIKeySWQOWZNKGSUXCT-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.61
Rot. Bonds6

About diethyl 2-(indazol-1-yliminomethyl)propanedioate

diethyl 2-(indazol-1-yliminomethyl)propanedioate (PubChem CID 57218066) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is diethyl 2-(indazol-1-yliminomethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(indazol-1-yliminomethyl)propanedioate
PubChem CID57218066
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namediethyl 2-(indazol-1-yliminomethyl)propanedioate
SMILESCCOC(=O)C(C=Nn1ncc2ccccc21)C(=O)OCC
InChIInChI=1S/C15H17N3O4/c1-3-21-14(19)12(15(20)22-4-2)10-17-18-13-8-6-5-7-11(13)9-16-18/h5-10,12H,3-4H2,1-2H3
InChIKeySWQOWZNKGSUXCT-UHFFFAOYSA-N
XLogP1.61
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(indazol-1-yliminomethyl)propanedioate?
The IUPAC name of diethyl 2-(indazol-1-yliminomethyl)propanedioate (CID 57218066) is diethyl 2-(indazol-1-yliminomethyl)propanedioate.
What is the SMILES notation for diethyl 2-(indazol-1-yliminomethyl)propanedioate?
The canonical SMILES for diethyl 2-(indazol-1-yliminomethyl)propanedioate is CCOC(=O)C(C=Nn1ncc2ccccc21)C(=O)OCC.
What is the InChIKey of diethyl 2-(indazol-1-yliminomethyl)propanedioate?
The InChIKey is SWQOWZNKGSUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-21-14(19)12(15(20)22-4-2)10-17-18-13-8-6-5-7-11(13)9-16-18/h5-10,12H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(indazol-1-yliminomethyl)propanedioate?
diethyl 2-(indazol-1-yliminomethyl)propanedioate has a molecular weight of 303.32 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(indazol-1-yliminomethyl)propanedioate is sourced from PubChem (CID 57218066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).