ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate

C18H25N3O2 — CID 122226465

IUPACethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(CC=C(C)C)c1
InChIInChI=1S/C18H25N3O2/c1-4-23-18(22)16-9-10-17(15(13-16)8-7-14(2)3)19-20-21-11-5-6-12-21/h7,9-10,13H,4-6,8,11-12H2,1-3H3/b20-19+
InChIKeyCHZLOFIGBJHDCR-FMQUCBEESA-N
MW315.42 g/mol
LogP4.47
Rot. Bonds6

About ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate

ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 122226465) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID122226465
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nameethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(CC=C(C)C)c1
InChIInChI=1S/C18H25N3O2/c1-4-23-18(22)16-9-10-17(15(13-16)8-7-14(2)3)19-20-21-11-5-6-12-21/h7,9-10,13H,4-6,8,11-12H2,1-3H3/b20-19+
InChIKeyCHZLOFIGBJHDCR-FMQUCBEESA-N
XLogP4.47
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate (CID 122226465) is ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate is CCOC(=O)c1ccc(/N=N/N2CCCC2)c(CC=C(C)C)c1.
What is the InChIKey of ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is CHZLOFIGBJHDCR-FMQUCBEESA-N. The full InChI is InChI=1S/C18H25N3O2/c1-4-23-18(22)16-9-10-17(15(13-16)8-7-14(2)3)19-20-21-11-5-6-12-21/h7,9-10,13H,4-6,8,11-12H2,1-3H3/b20-19+.
What are the key properties of ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 315.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylbut-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 122226465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).