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

C8H7F2N3O4 — CID 134664428

IUPACmethyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)ncc([N+](=O)[O-])c1N
InChIInChI=1S/C8H7F2N3O4/c1-17-8(14)4-5(11)3(13(15)16)2-12-6(4)7(9)10/h2,7H,1H3,(H2,11,12)
InChIKeySCXWWWINPUNNBI-UHFFFAOYSA-N
MW247.16 g/mol
LogP1.30
Rot. Bonds3

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

methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate (PubChem CID 134664428) has the molecular formula C8H7F2N3O4 and a molecular weight of 247.16 g/mol. Its IUPAC name is methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
PubChem CID134664428
Molecular FormulaC8H7F2N3O4
Molecular Weight247.16 g/mol
Exact Mass247.04
IUPAC Namemethyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)ncc([N+](=O)[O-])c1N
InChIInChI=1S/C8H7F2N3O4/c1-17-8(14)4-5(11)3(13(15)16)2-12-6(4)7(9)10/h2,7H,1H3,(H2,11,12)
InChIKeySCXWWWINPUNNBI-UHFFFAOYSA-N
XLogP1.30
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 51.30
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

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)-3-fluoro-5-nitropyridine-4-carboxylate
CID 133105039
3-amino-2-(difluoromethyl)-5-nitropyridine-4-carbonyl chloride
CID 134663914
2-(difluoromethyl)-5-nitro-3-(trifluoromethoxy)pyridin-4-amine
CID 118850927
[3-amino-2-(difluoromethyl)-5-nitro-4-pyridinyl]methanol
CID 130106938
3-(bromomethyl)-2-(difluoromethyl)-5-nitropyridin-4-amine
CID 130106839
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 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134673314
2-(difluoromethyl)-3-iodo-5-nitropyridine-4-carboxamide
CID 118820528
methyl 5-amino-6-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 130104300

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate (CID 134664428) is methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate is COC(=O)c1c(C(F)F)ncc([N+](=O)[O-])c1N.
What is the InChIKey of methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate?
The InChIKey is SCXWWWINPUNNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3O4/c1-17-8(14)4-5(11)3(13(15)16)2-12-6(4)7(9)10/h2,7H,1H3,(H2,11,12).
What are the key properties of methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate?
methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate has a molecular weight of 247.16 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(difluoromethyl)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 134664428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).