ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate

C11H15N3O4 — CID 23037355

IUPACethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1nc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-4-18-10(15)6-12-11-9(14(16)17)5-7(2)8(3)13-11/h5H,4,6H2,1-3H3,(H,12,13)
InChIKeyIYUSTTXZDYLNOF-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.58
Rot. Bonds5

About ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate

ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate (PubChem CID 23037355) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate
PubChem CID23037355
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1nc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-4-18-10(15)6-12-11-9(14(16)17)5-7(2)8(3)13-11/h5H,4,6H2,1-3H3,(H,12,13)
InChIKeyIYUSTTXZDYLNOF-UHFFFAOYSA-N
XLogP1.58
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.58
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-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate?
The IUPAC name of ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate (CID 23037355) is ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate?
The canonical SMILES for ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate is CCOC(=O)CNc1nc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate?
The InChIKey is IYUSTTXZDYLNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-4-18-10(15)6-12-11-9(14(16)17)5-7(2)8(3)13-11/h5H,4,6H2,1-3H3,(H,12,13).
What are the key properties of ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate?
ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate has a molecular weight of 253.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,6-dimethyl-3-nitro-2-pyridinyl)amino]acetate is sourced from PubChem (CID 23037355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).