ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate

C9H10N2O5 — CID 133096728

IUPACethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])[nH]ccc1=O
InChIInChI=1S/C9H10N2O5/c1-2-16-8(13)5-6-7(12)3-4-10-9(6)11(14)15/h3-4H,2,5H2,1H3,(H,10,12)
InChIKeyUYTNHODYHMYDLI-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.39
Rot. Bonds4

About ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate

ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate (PubChem CID 133096728) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate
PubChem CID133096728
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Nameethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate
SMILESCCOC(=O)Cc1c([N+](=O)[O-])[nH]ccc1=O
InChIInChI=1S/C9H10N2O5/c1-2-16-8(13)5-6-7(12)3-4-10-9(6)11(14)15/h3-4H,2,5H2,1H3,(H,10,12)
InChIKeyUYTNHODYHMYDLI-UHFFFAOYSA-N
XLogP0.39
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
ethyl 2-[5-(difluoromethyl)-6-nitro-2-oxo-1H-pyridin-3-yl]acetate
CID 133103191
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl 2-[4-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetate
CID 133093259
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
ethyl 2-(3-formyl-1H-pyrrol-2-yl)acetate
CID 135044738
ethyl 2-[6-(difluoromethyl)-3-nitro-4-oxo-1H-pyridin-2-yl]acetate
CID 133103048
ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
CID 171028477
ethyl 2-(1-methyl-3-nitro-2-oxoquinolin-4-yl)acetate
CID 2785575
ethyl 2-[5-nitro-4-oxo-6-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134665425

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate?
The IUPAC name of ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate (CID 133096728) is ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate is CCOC(=O)Cc1c([N+](=O)[O-])[nH]ccc1=O.
What is the InChIKey of ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate?
The InChIKey is UYTNHODYHMYDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-2-16-8(13)5-6-7(12)3-4-10-9(6)11(14)15/h3-4H,2,5H2,1H3,(H,10,12).
What are the key properties of ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate?
ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate has a molecular weight of 226.19 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-nitro-4-oxo-1H-pyridin-3-yl)acetate is sourced from PubChem (CID 133096728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).