ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate

C11H14BrN3O4 — CID 79523362

IUPACethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14BrN3O4/c1-3-14(7-10(16)19-4-2)11-9(12)5-8(6-13-11)15(17)18/h5-6H,3-4,7H2,1-2H3
InChIKeyWKDUFPFCEOOLOI-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.14
Rot. Bonds6

About ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate

ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate (PubChem CID 79523362) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
PubChem CID79523362
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Nameethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)c1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14BrN3O4/c1-3-14(7-10(16)19-4-2)11-9(12)5-8(6-13-11)15(17)18/h5-6H,3-4,7H2,1-2H3
InChIKeyWKDUFPFCEOOLOI-UHFFFAOYSA-N
XLogP2.14
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 62099895
ethyl 2-[(3-bromo-5-methyl-2-pyridinyl)-ethylamino]acetate
CID 105368549
ethyl 2-[ethyl-(4-nitro-2-pyridinyl)amino]acetate
CID 62006831
ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649677
ethyl 2-[(3-bromo-5-chloro-2-pyridinyl)-propylamino]acetate
CID 114838168
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
ethyl 2-[ethyl-(1-methyl-4-nitropyrazol-3-yl)amino]acetate
CID 103080497
2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114046662
3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 79719389
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
2-[(5-amino-3-bromo-2-pyridinyl)-ethylamino]-N-methylacetamide
CID 79531786
ethyl 2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 66280292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate?
The IUPAC name of ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate (CID 79523362) is ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate is CCOC(=O)CN(CC)c1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate?
The InChIKey is WKDUFPFCEOOLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-3-14(7-10(16)19-4-2)11-9(12)5-8(6-13-11)15(17)18/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate?
ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate has a molecular weight of 332.15 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate is sourced from PubChem (CID 79523362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).