ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate

C12H17N3O2 — CID 113414922

IUPACethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NC/C=C/CN
InChIInChI=1S/C12H17N3O2/c1-2-17-12(16)10-6-5-9-15-11(10)14-8-4-3-7-13/h3-6,9H,2,7-8,13H2,1H3,(H,14,15)/b4-3+
InChIKeyWGNYELXYBQOSDX-ONEGZZNKSA-N
MW235.29 g/mol
LogP1.19
Rot. Bonds6

About ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate

ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate (PubChem CID 113414922) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate
PubChem CID113414922
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nameethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NC/C=C/CN
InChIInChI=1S/C12H17N3O2/c1-2-17-12(16)10-6-5-9-15-11(10)14-8-4-3-7-13/h3-6,9H,2,7-8,13H2,1H3,(H,14,15)/b4-3+
InChIKeyWGNYELXYBQOSDX-ONEGZZNKSA-N
XLogP1.19
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(cyclobutylmethylamino)pyridine-3-carboxylate
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ethyl 2-(pyrrol-1-ylamino)pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate (CID 113414922) is ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1NC/C=C/CN.
What is the InChIKey of ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate?
The InChIKey is WGNYELXYBQOSDX-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-17-12(16)10-6-5-9-15-11(10)14-8-4-3-7-13/h3-6,9H,2,7-8,13H2,1H3,(H,14,15)/b4-3+.
What are the key properties of ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate?
ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 113414922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).