methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate

C9H8F2N2O5 — CID 133103089

IUPACmethyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(C(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H8F2N2O5/c1-18-7(14)3-4-8(15)6(13(16)17)2-5(12-4)9(10)11/h2,9,15H,3H2,1H3
InChIKeyLDTPPHZYTQPHDI-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.35
Rot. Bonds4

About methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate

methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate (PubChem CID 133103089) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate
PubChem CID133103089
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Namemethyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(C(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H8F2N2O5/c1-18-7(14)3-4-8(15)6(13(16)17)2-5(12-4)9(10)11/h2,9,15H,3H2,1H3
InChIKeyLDTPPHZYTQPHDI-UHFFFAOYSA-N
XLogP1.35
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.35
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

2-(bromomethyl)-6-(difluoromethyl)-4-nitropyridin-3-ol
CID 118832789
methyl 2-[6-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133105138
methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
CID 133105165
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-[3-(aminomethyl)-6-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 133104847
methyl 2-[3-bromo-6-(difluoromethyl)-4-methoxy-2-pyridinyl]acetate
CID 134670856
methyl 2-[4-bromo-6-(difluoromethyl)-3-methyl-2-pyridinyl]acetate
CID 134684404
2-[6-(difluoromethyl)-2-methoxy-4-nitro-3-pyridinyl]acetic acid
CID 133099793
methyl 2-[4-amino-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 134660886
methyl 2-[6-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate
CID 133102109
methyl 2-[5-(difluoromethyl)-3-iodo-6-nitro-2-pyridinyl]acetate
CID 133101665
methyl 2-(5-hydroxy-3-nitro-2-pyridinyl)acetate
CID 133097183

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate (CID 133103089) is methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate is COC(=O)Cc1nc(C(F)F)cc([N+](=O)[O-])c1O.
What is the InChIKey of methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate?
The InChIKey is LDTPPHZYTQPHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-18-7(14)3-4-8(15)6(13(16)17)2-5(12-4)9(10)11/h2,9,15H,3H2,1H3.
What are the key properties of methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate?
methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate has a molecular weight of 262.17 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(difluoromethyl)-3-hydroxy-4-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 133103089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).