methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate

C9H8F2N2O5 — CID 133098599

IUPACmethyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)F)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C9H8F2N2O5/c1-17-5-3-4(13(15)16)6(8(10)11)12-7(5)9(14)18-2/h3,8H,1-2H3
InChIKeyMCRBDQQJKVPWKE-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.72
Rot. Bonds4

About methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate

methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate (PubChem CID 133098599) has the molecular formula C9H8F2N2O5 and a molecular weight of 262.17 g/mol. Its IUPAC name is methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate
PubChem CID133098599
Molecular FormulaC9H8F2N2O5
Molecular Weight262.17 g/mol
Exact Mass262.04
IUPAC Namemethyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)F)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C9H8F2N2O5/c1-17-5-3-4(13(15)16)6(8(10)11)12-7(5)9(14)18-2/h3,8H,1-2H3
InChIKeyMCRBDQQJKVPWKE-UHFFFAOYSA-N
XLogP1.72
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.72
H-Bond Donors ≤ 50
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

2-bromo-6-(difluoromethyl)-3-methoxy-5-nitropyridine
CID 119020021
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
2-(difluoromethyl)-6-fluoro-3-methoxy-5-nitropyridine
CID 118837551
6-(difluoromethyl)-5-methoxy-3-nitropyridin-2-amine
CID 119002952
2-[6-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetic acid
CID 118803866
methyl 3-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carboxylate
CID 133099851
methyl 5-(difluoromethyl)-6-methyl-3-nitropyridine-2-carboxylate
CID 133098779
methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227
2-(difluoromethyl)-5-methoxy-6-nitropyridine-3-carboxylic acid
CID 118826363
methyl 5-(difluoromethyl)-6-nitro-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134682718
methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134673314
methyl 4-chloro-6-(difluoromethyl)-5-nitropyridine-2-carboxylate
CID 134677721

Frequently Asked Questions

What is the IUPAC name of methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate (CID 133098599) is methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate is COC(=O)c1nc(C(F)F)c([N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate?
The InChIKey is MCRBDQQJKVPWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O5/c1-17-5-3-4(13(15)16)6(8(10)11)12-7(5)9(14)18-2/h3,8H,1-2H3.
What are the key properties of methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate?
methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate has a molecular weight of 262.17 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(difluoromethyl)-3-methoxy-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 133098599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).