ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate

C11H14BrN3O2 — CID 143612144

IUPACethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate
SMILESCCOC(=O)/C(C)=N/Cc1cc(Br)cnc1N
InChIInChI=1S/C11H14BrN3O2/c1-3-17-11(16)7(2)14-5-8-4-9(12)6-15-10(8)13/h4,6H,3,5H2,1-2H3,(H2,13,15)/b14-7+
InChIKeyLUBQVYYSRBOLIH-VGOFMYFVSA-N
MW300.16 g/mol
LogP1.95
Rot. Bonds4

About ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate

ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate (PubChem CID 143612144) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate
PubChem CID143612144
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Nameethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate
SMILESCCOC(=O)/C(C)=N/Cc1cc(Br)cnc1N
InChIInChI=1S/C11H14BrN3O2/c1-3-17-11(16)7(2)14-5-8-4-9(12)6-15-10(8)13/h4,6H,3,5H2,1-2H3,(H2,13,15)/b14-7+
InChIKeyLUBQVYYSRBOLIH-VGOFMYFVSA-N
XLogP1.95
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(2-amino-5-bromo-3-pyridinyl)carbamate
CID 67086431
(2-amino-5-bromo-3-pyridinyl)methanol
CID 10891366
ethyl 2-(5-bromo-2-methyl-3-pyridinyl)acetate
CID 133098025
5-bromo-3-(methoxymethyl)pyridin-2-amine
CID 84682381
3-(2-amino-5-bromo-3-pyridinyl)-2-methylpropanoic acid
CID 84709726
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861
ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate
CID 75480535
ethyl (2Z)-2-(5-bromo-2-fluoro-3-pyridinyl)-2-hydrazinylideneacetate
CID 59832332
ethyl 2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoacetate
CID 83170551
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
2-(2-amino-5-bromo-3-pyridinyl)-2-ethoxyacetamide
CID 91450779
ethyl 2-hydroxyiminopropanoate
CID 6399798

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate?
The IUPAC name of ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate (CID 143612144) is ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate.
What is the SMILES notation for ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate?
The canonical SMILES for ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate is CCOC(=O)/C(C)=N/Cc1cc(Br)cnc1N.
What is the InChIKey of ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate?
The InChIKey is LUBQVYYSRBOLIH-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-3-17-11(16)7(2)14-5-8-4-9(12)6-15-10(8)13/h4,6H,3,5H2,1-2H3,(H2,13,15)/b14-7+.
What are the key properties of ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate?
ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate has a molecular weight of 300.16 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-5-bromo-3-pyridinyl)methylimino]propanoate is sourced from PubChem (CID 143612144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).