ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate

C10H13N3O4 — CID 23037405

IUPACethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1nc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-3-17-9(14)6-11-10-8(13(15)16)5-4-7(2)12-10/h4-5H,3,6H2,1-2H3,(H,11,12)
InChIKeyDIMFMYKPOPSSFY-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.27
Rot. Bonds5

About ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate

ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate (PubChem CID 23037405) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate
PubChem CID23037405
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Nameethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1nc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c1-3-17-9(14)6-11-10-8(13(15)16)5-4-7(2)12-10/h4-5H,3,6H2,1-2H3,(H,11,12)
InChIKeyDIMFMYKPOPSSFY-UHFFFAOYSA-N
XLogP1.27
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate?
The IUPAC name of ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate (CID 23037405) is ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate?
The canonical SMILES for ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate is CCOC(=O)CNc1nc(C)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate?
The InChIKey is DIMFMYKPOPSSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-3-17-9(14)6-11-10-8(13(15)16)5-4-7(2)12-10/h4-5H,3,6H2,1-2H3,(H,11,12).
What are the key properties of ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate?
ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate has a molecular weight of 239.23 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate is sourced from PubChem (CID 23037405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).