ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate

C15H19N3O2 — CID 44579279

IUPACethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/C=C/N2CCCC2)cc1
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)13-5-7-14(8-6-13)17-16-9-12-18-10-3-4-11-18/h5-9,12H,2-4,10-11H2,1H3/b12-9+,17-16+
InChIKeyHSKBXRVYUJHJER-ZKOVZKHUSA-N
MW273.34 g/mol
LogP3.51
Rot. Bonds5

About ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate

ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate (PubChem CID 44579279) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate
PubChem CID44579279
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/C=C/N2CCCC2)cc1
InChIInChI=1S/C15H19N3O2/c1-2-20-15(19)13-5-7-14(8-6-13)17-16-9-12-18-10-3-4-11-18/h5-9,12H,2-4,10-11H2,1H3/b12-9+,17-16+
InChIKeyHSKBXRVYUJHJER-ZKOVZKHUSA-N
XLogP3.51
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate (CID 44579279) is ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/C=C/N2CCCC2)cc1.
What is the InChIKey of ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate?
The InChIKey is HSKBXRVYUJHJER-ZKOVZKHUSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-20-15(19)13-5-7-14(8-6-13)17-16-9-12-18-10-3-4-11-18/h5-9,12H,2-4,10-11H2,1H3/b12-9+,17-16+.
What are the key properties of ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate?
ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate has a molecular weight of 273.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate is sourced from PubChem (CID 44579279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).