ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate

C9H10N2O5 — CID 133096630

IUPACethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate
SMILESCCOC(=O)Cc1ccc(O)c([N+](=O)[O-])n1
InChIInChI=1S/C9H10N2O5/c1-2-16-8(13)5-6-3-4-7(12)9(10-6)11(14)15/h3-4,12H,2,5H2,1H3
InChIKeyKSZZUJCOSKPKIQ-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.80
Rot. Bonds4

About ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate

ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate (PubChem CID 133096630) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate
PubChem CID133096630
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Nameethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate
SMILESCCOC(=O)Cc1ccc(O)c([N+](=O)[O-])n1
InChIInChI=1S/C9H10N2O5/c1-2-16-8(13)5-6-3-4-7(12)9(10-6)11(14)15/h3-4,12H,2,5H2,1H3
InChIKeyKSZZUJCOSKPKIQ-UHFFFAOYSA-N
XLogP0.80
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.80
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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Related Compounds

ethyl 2-(5-bromo-6-fluoro-2-pyridinyl)acetate
CID 133098162
ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
CID 133107228
ethyl 2-(6-fluoro-5-methoxy-2-pyridinyl)acetate
CID 133096473
ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate
CID 133097982
ethyl 2-[5-hydroxy-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661613
ethyl 2-(6-bromo-5-fluoro-2-pyridinyl)acetate
CID 133098158
ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
CID 133098653
CID 164570671
CID 164570671
ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate
CID 134667820
ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133104696
ethyl 2-[4-fluoro-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664857
ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate?
The IUPAC name of ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate (CID 133096630) is ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate is CCOC(=O)Cc1ccc(O)c([N+](=O)[O-])n1.
What is the InChIKey of ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate?
The InChIKey is KSZZUJCOSKPKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-2-16-8(13)5-6-3-4-7(12)9(10-6)11(14)15/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate?
ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate has a molecular weight of 226.19 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate is sourced from PubChem (CID 133096630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).