methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate

C8H5F3N2O4 — CID 133105039

IUPACmethyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])cnc(C(F)F)c1F
InChIInChI=1S/C8H5F3N2O4/c1-17-8(14)4-3(13(15)16)2-12-6(5(4)9)7(10)11/h2,7H,1H3
InChIKeyHJWSVYSNKWYHTI-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.85
Rot. Bonds3

About methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate

methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate (PubChem CID 133105039) has the molecular formula C8H5F3N2O4 and a molecular weight of 250.13 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate
PubChem CID133105039
Molecular FormulaC8H5F3N2O4
Molecular Weight250.13 g/mol
Exact Mass250.02
IUPAC Namemethyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])cnc(C(F)F)c1F
InChIInChI=1S/C8H5F3N2O4/c1-17-8(14)4-3(13(15)16)2-12-6(5(4)9)7(10)11/h2,7H,1H3
InChIKeyHJWSVYSNKWYHTI-UHFFFAOYSA-N
XLogP1.85
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.85
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'}

Analyze methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134664428
methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate
CID 133099332
methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134674210
methyl 2-(difluoromethyl)-4-fluoro-5-iodopyridine-3-carboxylate
CID 130080286
methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227
methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
CID 133102814
methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
CID 134674401
methyl 2-(difluoromethyl)-5-fluoro-3-methylpyridine-4-carboxylate
CID 133105275
2-(difluoromethyl)-3-iodo-5-nitropyridine-4-carboxamide
CID 118820528
methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134673314
3-amino-2-(difluoromethyl)-5-nitropyridine-4-carbonyl chloride
CID 134663914
methyl 2-(difluoromethyl)-5-fluoro-3-methoxypyridine-4-carboxylate
CID 133105622

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate (CID 133105039) is methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate is COC(=O)c1c([N+](=O)[O-])cnc(C(F)F)c1F.
What is the InChIKey of methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate?
The InChIKey is HJWSVYSNKWYHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O4/c1-17-8(14)4-3(13(15)16)2-12-6(5(4)9)7(10)11/h2,7H,1H3.
What are the key properties of methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate?
methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate has a molecular weight of 250.13 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate is sourced from PubChem (CID 133105039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).