ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate

C11H13N3O4 — CID 134118237

IUPACethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)O/N=C/c1ccncc1
InChIInChI=1S/C11H13N3O4/c1-2-17-10(15)8-13-11(16)18-14-7-9-3-5-12-6-4-9/h3-7H,2,8H2,1H3,(H,13,16)/b14-7+
InChIKeyIUJCRUTWYPMFBK-VGOFMYFVSA-N
MW251.24 g/mol
LogP0.70
Rot. Bonds5

About ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate

ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate (PubChem CID 134118237) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate
PubChem CID134118237
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Nameethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)O/N=C/c1ccncc1
InChIInChI=1S/C11H13N3O4/c1-2-17-10(15)8-13-11(16)18-14-7-9-3-5-12-6-4-9/h3-7H,2,8H2,1H3,(H,13,16)/b14-7+
InChIKeyIUJCRUTWYPMFBK-VGOFMYFVSA-N
XLogP0.70
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate (CID 134118237) is ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate is CCOC(=O)CNC(=O)O/N=C/c1ccncc1.
What is the InChIKey of ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate?
The InChIKey is IUJCRUTWYPMFBK-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-17-10(15)8-13-11(16)18-14-7-9-3-5-12-6-4-9/h3-7H,2,8H2,1H3,(H,13,16)/b14-7+.
What are the key properties of ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate?
ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate has a molecular weight of 251.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-pyridin-4-ylmethylideneamino]oxycarbonylamino]acetate is sourced from PubChem (CID 134118237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).