ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate

C11H13FN2O5 — CID 155932796

IUPACethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate
SMILESCCOC(=O)C(C)(F)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O5/c1-4-19-10(15)11(2,12)9-7(14(16)17)5-6-8(13-9)18-3/h5-6H,4H2,1-3H3
InChIKeyLGWGYUXNLMWLGB-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.75
Rot. Bonds5

About ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate

ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate (PubChem CID 155932796) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate
PubChem CID155932796
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Nameethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate
SMILESCCOC(=O)C(C)(F)c1nc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O5/c1-4-19-10(15)11(2,12)9-7(14(16)17)5-6-8(13-9)18-3/h5-6H,4H2,1-3H3
InChIKeyLGWGYUXNLMWLGB-UHFFFAOYSA-N
XLogP1.75
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.75
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'}

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Related Compounds

2-Fluoro-1-(6-methoxy-3-nitropyridin-2-yl)ethan-1-one
CID 58579356
Ethyl 2,2-difluoro-2-(6-methoxy-3-nitropyridin-2-yl)acetate
CID 130366936
Ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)acetate
CID 155933039
2-(6-Methoxy-5-methyl-3-nitropyridin-2-yl)acetic acid
CID 44596706
Ethyl 3-(6-methoxy-3-nitropyridin-2-yl)-2-oxopropanoate
CID 59753655
Methyl 4-[(6-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate
CID 58230952
2-(2-Fluorophenyl)-2-(6-methoxy-3-nitro-2-pyridinyl)acetic acid
CID 67021712
6-Chloro-2-(2-fluorophenyl)-2-(6-methoxy-3-nitro-2-pyridinyl)hexanoic acid
CID 67021790
5-Chloro-2-(2-fluorophenyl)-2-(6-methoxy-3-nitro-2-pyridinyl)pentanoic acid
CID 67021805
2-(2-Fluorophenyl)-2-(6-methoxy-3-nitro-2-pyridinyl)propanoic acid
CID 67056225
(Z)-2-fluoro-1-(6-methoxy-3-nitro-2-pyridinyl)but-2-en-1-one
CID 69281842
2-Fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)acetaldehyde
CID 87513709

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate?
The IUPAC name of ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate (CID 155932796) is ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate.
What is the SMILES notation for ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate?
The canonical SMILES for ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate is CCOC(=O)C(C)(F)c1nc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate?
The InChIKey is LGWGYUXNLMWLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5/c1-4-19-10(15)11(2,12)9-7(14(16)17)5-6-8(13-9)18-3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate?
ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate has a molecular weight of 272.23 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(6-methoxy-3-nitro-2-pyridinyl)propanoate is sourced from PubChem (CID 155932796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).