methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate

C9H8F2N2O4 — CID 134673326

IUPACmethyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)cn1
InChIInChI=1S/C9H8F2N2O4/c1-17-8(14)3-5-2-7(13(15)16)6(4-12-5)9(10)11/h2,4,9H,3H2,1H3
InChIKeyWOHFDOISRRQJGL-UHFFFAOYSA-N
MW246.17 g/mol
LogP1.64
Rot. Bonds4

About methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate

methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate (PubChem CID 134673326) has the molecular formula C9H8F2N2O4 and a molecular weight of 246.17 g/mol. Its IUPAC name is methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
PubChem CID134673326
Molecular FormulaC9H8F2N2O4
Molecular Weight246.17 g/mol
Exact Mass246.05
IUPAC Namemethyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)cn1
InChIInChI=1S/C9H8F2N2O4/c1-17-8(14)3-5-2-7(13(15)16)6(4-12-5)9(10)11/h2,4,9H,3H2,1H3
InChIKeyWOHFDOISRRQJGL-UHFFFAOYSA-N
XLogP1.64
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-[4-(difluoromethyl)-5-fluoro-6-nitro-2-pyridinyl]acetate
CID 133104656
[5-(difluoromethyl)-4-nitro-2-pyridinyl]methanol
CID 130097958
methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate
CID 133098032
methyl 2-[5-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 133097673
methyl 2-[5-chloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 133088360
methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134675383
methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate
CID 133105164
methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134670971
methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
CID 134674401
methyl 2-[5-(difluoromethyl)-4-iodo-3-nitro-2-pyridinyl]acetate
CID 133101664
methyl 2-[2-(chloromethyl)-5-(difluoromethyl)-4-pyridinyl]acetate
CID 130098456
5-(difluoromethyl)-4-nitropyridine-2-carbonyl chloride
CID 134672843

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate (CID 134673326) is methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate is COC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)cn1.
What is the InChIKey of methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
The InChIKey is WOHFDOISRRQJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O4/c1-17-8(14)3-5-2-7(13(15)16)6(4-12-5)9(10)11/h2,4,9H,3H2,1H3.
What are the key properties of methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate has a molecular weight of 246.17 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 134673326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).