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

C9H11N3O4 — CID 81139098

IUPACmethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate
SMILESCOC(=O)CNc1nc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-6-3-4-7(12(14)15)9(11-6)10-5-8(13)16-2/h3-4H,5H2,1-2H3,(H,10,11)
InChIKeyZSTDJRYXYBLLML-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.88
Rot. Bonds4

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

methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate (PubChem CID 81139098) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate
PubChem CID81139098
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Namemethyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate
SMILESCOC(=O)CNc1nc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-6-3-4-7(12(14)15)9(11-6)10-5-8(13)16-2/h3-4H,5H2,1-2H3,(H,10,11)
InChIKeyZSTDJRYXYBLLML-UHFFFAOYSA-N
XLogP0.88
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.88
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 methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate?
The IUPAC name of methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate (CID 81139098) is methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate.
What is the SMILES notation for methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate?
The canonical SMILES for methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate is COC(=O)CNc1nc(C)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate?
The InChIKey is ZSTDJRYXYBLLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-6-3-4-7(12(14)15)9(11-6)10-5-8(13)16-2/h3-4H,5H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate?
methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate has a molecular weight of 225.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetate is sourced from PubChem (CID 81139098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).