methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate

C19H18BrN3O3 — CID 134866692

IUPACmethyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCOC(=O)c1cc(Br)c(/N=N/N2CCCC2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C19H18BrN3O3/c1-26-19(25)14-11-15(18(24)13-7-3-2-4-8-13)17(16(20)12-14)21-22-23-9-5-6-10-23/h2-4,7-8,11-12H,5-6,9-10H2,1H3/b22-21+
InChIKeyGPECONWLTNTAOC-QURGRASLSA-N
MW416.28 g/mol
LogP4.56
Rot. Bonds5

About methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate

methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 134866692) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID134866692
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Namemethyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCOC(=O)c1cc(Br)c(/N=N/N2CCCC2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C19H18BrN3O3/c1-26-19(25)14-11-15(18(24)13-7-3-2-4-8-13)17(16(20)12-14)21-22-23-9-5-6-10-23/h2-4,7-8,11-12H,5-6,9-10H2,1H3/b22-21+
InChIKeyGPECONWLTNTAOC-QURGRASLSA-N
XLogP4.56
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.56
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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Related Compounds

Ethyl 5-benzoyl-2-(pyrrolidin-1-yldiazenyl)benzoate
CID 134841115
Ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 134866498
Methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 134866691
Methyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 56619198
4-Acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane
CID 70548128
2-Acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane
CID 70550697
Methyl 8-bromo-4-oxo-1,4-dihydroquinoline-6-carboxylate
CID 118324114
Methyl 7-bromo-1-cyclohexyl-2,3-dihydroindole-5-carboxylate
CID 156048527
ethyl 3-[(E)-3-oxo-3-phenylprop-1-enyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 163513336
Ethyl 3-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 23583783
Methyl 4-amino-3-bromo-5-(2-bromoacetyl)benzoate
CID 85671653
Ethyl 3-benzoyl-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 101721412

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate (CID 134866692) is methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate is COC(=O)c1cc(Br)c(/N=N/N2CCCC2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is GPECONWLTNTAOC-QURGRASLSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-26-19(25)14-11-15(18(24)13-7-3-2-4-8-13)17(16(20)12-14)21-22-23-9-5-6-10-23/h2-4,7-8,11-12H,5-6,9-10H2,1H3/b22-21+.
What are the key properties of methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate?
methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 416.28 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyl-5-bromo-4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 134866692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).