ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate

C10H12N2O5 — CID 40547203

IUPACethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-3-16-10(13)7(2)17-9-8(12(14)15)5-4-6-11-9/h4-7H,3H2,1-2H3/t7-/m0/s1
InChIKeyVVTAWIZGQXRQTK-ZETCQYMHSA-N
MW240.22 g/mol
LogP1.32
Rot. Bonds5

About ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate

ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate (PubChem CID 40547203) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
PubChem CID40547203
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Nameethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-3-16-10(13)7(2)17-9-8(12(14)15)5-4-6-11-9/h4-7H,3H2,1-2H3/t7-/m0/s1
InChIKeyVVTAWIZGQXRQTK-ZETCQYMHSA-N
XLogP1.32
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
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'}

Analyze ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate?
The IUPAC name of ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate (CID 40547203) is ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate is CCOC(=O)[C@H](C)Oc1ncccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate?
The InChIKey is VVTAWIZGQXRQTK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-3-16-10(13)7(2)17-9-8(12(14)15)5-4-6-11-9/h4-7H,3H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate?
ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate has a molecular weight of 240.22 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate is sourced from PubChem (CID 40547203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).