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

C8H6F2N2O4 — CID 134673314

IUPACmethyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O4/c1-16-8(13)6-5(12(14)15)2-4(3-11-6)7(9)10/h2-3,7H,1H3
InChIKeyBNHWGGKHNMVELZ-UHFFFAOYSA-N
MW232.14 g/mol
LogP1.71
Rot. Bonds3

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

methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate (PubChem CID 134673314) has the molecular formula C8H6F2N2O4 and a molecular weight of 232.14 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
PubChem CID134673314
Molecular FormulaC8H6F2N2O4
Molecular Weight232.14 g/mol
Exact Mass232.03
IUPAC Namemethyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O4/c1-16-8(13)6-5(12(14)15)2-4(3-11-6)7(9)10/h2-3,7H,1H3
InChIKeyBNHWGGKHNMVELZ-UHFFFAOYSA-N
XLogP1.71
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 51.71
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 5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 130096508
methyl 5-(difluoromethyl)-6-methyl-3-nitropyridine-2-carboxylate
CID 133098779
methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227
methyl 3-(difluoromethyl)-5-methyl-4-nitropyridine-2-carboxylate
CID 133099156
5-(difluoromethyl)-3-nitropyridine-2-carbaldehyde
CID 130097976
methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 133107481
methyl 3-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carboxylate
CID 133099851
methyl 2-(difluoromethyl)-3-fluoro-5-nitropyridine-4-carboxylate
CID 133105039
methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate
CID 133098599
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
methyl 2-(difluoromethyl)-4-methoxy-5-nitropyridine-3-carboxylate
CID 133099332
methyl 4-chloro-2-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134674210

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate (CID 134673314) is methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate is COC(=O)c1ncc(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The InChIKey is BNHWGGKHNMVELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O4/c1-16-8(13)6-5(12(14)15)2-4(3-11-6)7(9)10/h2-3,7H,1H3.
What are the key properties of methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate?
methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate has a molecular weight of 232.14 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate is sourced from PubChem (CID 134673314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).