ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate

C13H19N3O4 — CID 83271526

IUPACethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)c1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C13H19N3O4/c1-4-6-15(9-13(17)20-5-2)12-7-11(16(18)19)10(3)8-14-12/h7-8H,4-6,9H2,1-3H3
InChIKeyXXAUAODEWPFIHG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.08
Rot. Bonds7

About ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate

ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate (PubChem CID 83271526) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate
PubChem CID83271526
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nameethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)c1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C13H19N3O4/c1-4-6-15(9-13(17)20-5-2)12-7-11(16(18)19)10(3)8-14-12/h7-8H,4-6,9H2,1-3H3
InChIKeyXXAUAODEWPFIHG-UHFFFAOYSA-N
XLogP2.08
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.08
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-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
CID 62378358
ethyl 2-(5-chloro-2-nitro-N-propylanilino)acetate
CID 115472006
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
ethyl 2-[ethyl-(4-nitro-2-pyridinyl)amino]acetate
CID 62006831
ethyl 2-[methyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetate
CID 66280292
ethyl 2-[propyl(quinoxalin-2-yl)amino]acetate
CID 62358589
2-[(5-amino-4-methyl-2-pyridinyl)-propylamino]-N,N-dimethylacetamide
CID 79177065
ethyl 2-[(5-fluoro-6-methylpyrimidin-4-yl)-propylamino]acetate
CID 103907749
methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
CID 62005759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate?
The IUPAC name of ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate (CID 83271526) is ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate?
The canonical SMILES for ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate is CCCN(CC(=O)OCC)c1cc([N+](=O)[O-])c(C)cn1.
What is the InChIKey of ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate?
The InChIKey is XXAUAODEWPFIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-6-15(9-13(17)20-5-2)12-7-11(16(18)19)10(3)8-14-12/h7-8H,4-6,9H2,1-3H3.
What are the key properties of ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate?
ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate has a molecular weight of 281.31 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate is sourced from PubChem (CID 83271526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).