ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate

C10H10N4O4 — CID 3786368

IUPACethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H10N4O4/c1-2-18-9(15)6-13-10-7(4-11)3-8(5-12-10)14(16)17/h3,5H,2,6H2,1H3,(H,12,13)
InChIKeyXEFATTURTTUZRW-UHFFFAOYSA-N
MW250.21 g/mol
LogP0.84
Rot. Bonds5

About ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate

ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate (PubChem CID 3786368) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate
PubChem CID3786368
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Nameethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H10N4O4/c1-2-18-9(15)6-13-10-7(4-11)3-8(5-12-10)14(16)17/h3,5H,2,6H2,1H3,(H,12,13)
InChIKeyXEFATTURTTUZRW-UHFFFAOYSA-N
XLogP0.84
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate?
The IUPAC name of ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate (CID 3786368) is ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate is CCOC(=O)CNc1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate?
The InChIKey is XEFATTURTTUZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-2-18-9(15)6-13-10-7(4-11)3-8(5-12-10)14(16)17/h3,5H,2,6H2,1H3,(H,12,13).
What are the key properties of ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate?
ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate has a molecular weight of 250.21 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]acetate is sourced from PubChem (CID 3786368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).