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

C9H11N3O4 — CID 14062544

IUPACethyl 2-[(3-nitro-2-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-2-16-8(13)6-11-9-7(12(14)15)4-3-5-10-9/h3-5H,2,6H2,1H3,(H,10,11)
InChIKeyJWMHRAUUHFSEJO-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.96
Rot. Bonds5

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

ethyl 2-[(3-nitro-2-pyridinyl)amino]acetate (PubChem CID 14062544) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is ethyl 2-[(3-nitro-2-pyridinyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-nitro-2-pyridinyl)amino]acetate
PubChem CID14062544
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Nameethyl 2-[(3-nitro-2-pyridinyl)amino]acetate
SMILESCCOC(=O)CNc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-2-16-8(13)6-11-9-7(12(14)15)4-3-5-10-9/h3-5H,2,6H2,1H3,(H,10,11)
InChIKeyJWMHRAUUHFSEJO-UHFFFAOYSA-N
XLogP0.96
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.96
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-[(3-nitro-2-pyridinyl)amino]acetate?
The IUPAC name of ethyl 2-[(3-nitro-2-pyridinyl)amino]acetate (CID 14062544) is ethyl 2-[(3-nitro-2-pyridinyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-nitro-2-pyridinyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-nitro-2-pyridinyl)amino]acetate is CCOC(=O)CNc1ncccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(3-nitro-2-pyridinyl)amino]acetate?
The InChIKey is JWMHRAUUHFSEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-2-16-8(13)6-11-9-7(12(14)15)4-3-5-10-9/h3-5H,2,6H2,1H3,(H,10,11).
What are the key properties of ethyl 2-[(3-nitro-2-pyridinyl)amino]acetate?
ethyl 2-[(3-nitro-2-pyridinyl)amino]acetate has a molecular weight of 225.20 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-nitro-2-pyridinyl)amino]acetate is sourced from PubChem (CID 14062544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).