ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate

C13H17N3O2 — CID 139203232

IUPACethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)cc1
InChIInChI=1S/C13H17N3O2/c1-2-18-13(17)11-5-7-12(8-6-11)14-15-16-9-3-4-10-16/h5-8H,2-4,9-10H2,1H3/b15-14+
InChIKeyNWRBLSMUAQPWOI-CCEZHUSRSA-N
MW247.30 g/mol
LogP2.96
Rot. Bonds4

About ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate

ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 139203232) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID139203232
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)cc1
InChIInChI=1S/C13H17N3O2/c1-2-18-13(17)11-5-7-12(8-6-11)14-15-16-9-3-4-10-16/h5-8H,2-4,9-10H2,1H3/b15-14+
InChIKeyNWRBLSMUAQPWOI-CCEZHUSRSA-N
XLogP2.96
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.96
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'}

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Related Compounds

ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 23583787
ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate
CID 1493648
ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate
CID 101389079
4-(piperidin-1-yldiazenyl)benzoic acid
CID 799929
ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate
CID 135029761
(2,5-dioxopyrrolidin-1-yl) 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 10805345
ethyl 3-[2-(1-hydroxypropyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 71485478
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 3-(pyrrolidin-1-yldiazenyl)-1H-indole-2-carboxylate
CID 915584
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
ethyl 3-[(E)-3-(4-chlorophenyl)-3-hydroxyprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 102231942

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate (CID 139203232) is ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate is CCOC(=O)c1ccc(/N=N/N2CCCC2)cc1.
What is the InChIKey of ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is NWRBLSMUAQPWOI-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-18-13(17)11-5-7-12(8-6-11)14-15-16-9-3-4-10-16/h5-8H,2-4,9-10H2,1H3/b15-14+.
What are the key properties of ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate?
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 247.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 139203232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).