methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate

C18H22BrN3O4 — CID 134866691

IUPACmethyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESC=C(Cc1cc(C(=O)OC)cc(Br)c1/N=N/N1CCCC1)C(=O)OCC
InChIInChI=1S/C18H22BrN3O4/c1-4-26-17(23)12(2)9-13-10-14(18(24)25-3)11-15(19)16(13)20-21-22-7-5-6-8-22/h10-11H,2,4-9H2,1,3H3/b21-20+
InChIKeyZGUCMRCSBCIFQU-QZQOTICOSA-N
MW424.30 g/mol
LogP3.99
Rot. Bonds7

About methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate

methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 134866691) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID134866691
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Namemethyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESC=C(Cc1cc(C(=O)OC)cc(Br)c1/N=N/N1CCCC1)C(=O)OCC
InChIInChI=1S/C18H22BrN3O4/c1-4-26-17(23)12(2)9-13-10-14(18(24)25-3)11-15(19)16(13)20-21-22-7-5-6-8-22/h10-11H,2,4-9H2,1,3H3/b21-20+
InChIKeyZGUCMRCSBCIFQU-QZQOTICOSA-N
XLogP3.99
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate (CID 134866691) is methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate is C=C(Cc1cc(C(=O)OC)cc(Br)c1/N=N/N1CCCC1)C(=O)OCC.
What is the InChIKey of methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is ZGUCMRCSBCIFQU-QZQOTICOSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c1-4-26-17(23)12(2)9-13-10-14(18(24)25-3)11-15(19)16(13)20-21-22-7-5-6-8-22/h10-11H,2,4-9H2,1,3H3/b21-20+.
What are the key properties of methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 424.30 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(2-ethoxycarbonylprop-2-enyl)-4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 134866691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).