ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate

C10H12N2O5 — CID 167441467

IUPACethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(O)(C[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C10H12N2O5/c1-2-17-9(13)10(14,7-12(15)16)8-4-3-5-11-6-8/h3-6,14H,2,7H2,1H3
InChIKeyVCYZOZOAJDPAKJ-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.11
Rot. Bonds5

About ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate

ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate (PubChem CID 167441467) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
PubChem CID167441467
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Nameethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(O)(C[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C10H12N2O5/c1-2-17-9(13)10(14,7-12(15)16)8-4-3-5-11-6-8/h3-6,14H,2,7H2,1H3
InChIKeyVCYZOZOAJDPAKJ-UHFFFAOYSA-N
XLogP0.11
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.11
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-hydroxy-3-nitro-2-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate (CID 167441467) is ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate is CCOC(=O)C(O)(C[N+](=O)[O-])c1cccnc1.
What is the InChIKey of ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate?
The InChIKey is VCYZOZOAJDPAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-2-17-9(13)10(14,7-12(15)16)8-4-3-5-11-6-8/h3-6,14H,2,7H2,1H3.
What are the key properties of ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate?
ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate has a molecular weight of 240.22 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate is sourced from PubChem (CID 167441467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).