methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate

C8H7F2N3O4 — CID 134663964

IUPACmethyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)cc([N+](=O)[O-])nc1N
InChIInChI=1S/C8H7F2N3O4/c1-17-8(14)5-3(6(9)10)2-4(13(15)16)12-7(5)11/h2,6H,1H3,(H2,11,12)
InChIKeyFDHSSQQVLACCKP-UHFFFAOYSA-N
MW247.16 g/mol
LogP1.30
Rot. Bonds3

About methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate

methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate (PubChem CID 134663964) has the molecular formula C8H7F2N3O4 and a molecular weight of 247.16 g/mol. Its IUPAC name is methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate
PubChem CID134663964
Molecular FormulaC8H7F2N3O4
Molecular Weight247.16 g/mol
Exact Mass247.04
IUPAC Namemethyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)cc([N+](=O)[O-])nc1N
InChIInChI=1S/C8H7F2N3O4/c1-17-8(14)5-3(6(9)10)2-4(13(15)16)12-7(5)11/h2,6H,1H3,(H2,11,12)
InChIKeyFDHSSQQVLACCKP-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 2,6-diamino-4-(difluoromethyl)pyridine-3-carboxylate
CID 134669150
methyl 4-(difluoromethyl)-3-hydroxy-6-nitropyridine-2-carboxylate
CID 133103216
methyl 2-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 130103649
4-(difluoromethyl)-3-iodo-6-nitropyridin-2-amine
CID 119004202
4-(difluoromethyl)-2-fluoro-6-nitropyridine-3-carboxylic acid
CID 118823903
3-(aminomethyl)-4-(difluoromethyl)-6-nitropyridin-2-amine
CID 134676856
methyl 3-(difluoromethyl)-4-fluoro-6-nitropyridine-2-carboxylate
CID 133104560
methyl 5-(difluoromethyl)-6-methyl-3-nitropyridine-2-carboxylate
CID 133098779
4-(difluoromethyl)-2-methyl-6-nitropyridin-3-amine
CID 130106264
3-bromo-4-(difluoromethyl)-2-methoxy-6-nitropyridine
CID 130068676
4-(difluoromethyl)-2-fluoro-3-methoxy-6-nitropyridine
CID 118813047
methyl 6-amino-3-(difluoromethyl)-5-methylpyridine-2-carboxylate
CID 130106594

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate (CID 134663964) is methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate is COC(=O)c1c(C(F)F)cc([N+](=O)[O-])nc1N.
What is the InChIKey of methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate?
The InChIKey is FDHSSQQVLACCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3O4/c1-17-8(14)5-3(6(9)10)2-4(13(15)16)12-7(5)11/h2,6H,1H3,(H2,11,12).
What are the key properties of methyl 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate?
methyl 2-amino-4-(difluoromethyl)-6-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 2-amino-4-(difluoromethyl)-6-nitropyridine-3-carboxylate is sourced from PubChem (CID 134663964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).