ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate

C11H12F2N2O5 — CID 133099876

IUPACethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(OC)nc1C(F)F
InChIInChI=1S/C11H12F2N2O5/c1-3-20-8(16)5-6-4-7(15(17)18)11(19-2)14-9(6)10(12)13/h4,10H,3,5H2,1-2H3
InChIKeyMPQIVHWAALOFBH-UHFFFAOYSA-N
MW290.22 g/mol
LogP2.04
Rot. Bonds6

About ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate

ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate (PubChem CID 133099876) has the molecular formula C11H12F2N2O5 and a molecular weight of 290.22 g/mol. Its IUPAC name is ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate
PubChem CID133099876
Molecular FormulaC11H12F2N2O5
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC Nameethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(OC)nc1C(F)F
InChIInChI=1S/C11H12F2N2O5/c1-3-20-8(16)5-6-4-7(15(17)18)11(19-2)14-9(6)10(12)13/h4,10H,3,5H2,1-2H3
InChIKeyMPQIVHWAALOFBH-UHFFFAOYSA-N
XLogP2.04
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 52.04
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-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]methanol
CID 118832128
ethyl 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
CID 133104681
ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
CID 134671091
2-(difluoromethyl)-6-methoxy-5-nitropyridin-3-ol
CID 118843155
2-[6-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetic acid
CID 118803866
[6-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]methanamine
CID 133100302
ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate
CID 134667820
ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682803
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetate
CID 133085326
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
ethyl 2-[2-amino-5-(difluoromethyl)-6-methoxy-3-pyridinyl]acetate
CID 134683370
ethyl 2-[2-(difluoromethyl)-4-iodo-5-nitro-3-pyridinyl]acetate
CID 133101046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate (CID 133099876) is ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate is CCOC(=O)Cc1cc([N+](=O)[O-])c(OC)nc1C(F)F.
What is the InChIKey of ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate?
The InChIKey is MPQIVHWAALOFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O5/c1-3-20-8(16)5-6-4-7(15(17)18)11(19-2)14-9(6)10(12)13/h4,10H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate?
ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate has a molecular weight of 290.22 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate is sourced from PubChem (CID 133099876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).