ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate

C13H16BrN3O2 — CID 23583783

IUPACethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-2-19-13(18)10-5-6-12(11(14)9-10)15-16-17-7-3-4-8-17/h5-6,9H,2-4,7-8H2,1H3/b16-15+
InChIKeyCDIPAZXKGIWSAG-FOCLMDBBSA-N
MW326.19 g/mol
LogP3.72
Rot. Bonds4

About ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate

ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 23583783) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID23583783
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Nameethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-2-19-13(18)10-5-6-12(11(14)9-10)15-16-17-7-3-4-8-17/h5-6,9H,2-4,7-8H2,1H3/b16-15+
InChIKeyCDIPAZXKGIWSAG-FOCLMDBBSA-N
XLogP3.72
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.72
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'}

Analyze ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate (CID 23583783) is ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate is CCOC(=O)c1ccc(/N=N/N2CCCC2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is CDIPAZXKGIWSAG-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-2-19-13(18)10-5-6-12(11(14)9-10)15-16-17-7-3-4-8-17/h5-6,9H,2-4,7-8H2,1H3/b16-15+.
What are the key properties of ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate?
ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 326.19 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 23583783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).