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

C9H5F2N3O4 — CID 133107481

IUPACmethyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#N)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5F2N3O4/c1-18-9(15)7-6(14(16)17)2-4(8(10)11)5(3-12)13-7/h2,8H,1H3
InChIKeyVVWICOQITODAJC-UHFFFAOYSA-N
MW257.15 g/mol
LogP1.59
Rot. Bonds3

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

methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate (PubChem CID 133107481) has the molecular formula C9H5F2N3O4 and a molecular weight of 257.15 g/mol. Its IUPAC name is methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate
PubChem CID133107481
Molecular FormulaC9H5F2N3O4
Molecular Weight257.15 g/mol
Exact Mass257.02
IUPAC Namemethyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#N)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5F2N3O4/c1-18-9(15)7-6(14(16)17)2-4(8(10)11)5(3-12)13-7/h2,8H,1H3
InChIKeyVVWICOQITODAJC-UHFFFAOYSA-N
XLogP1.59
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 51.59
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

methyl 5-(difluoromethyl)-6-methyl-3-nitropyridine-2-carboxylate
CID 133098779
methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 130109076
6-cyano-5-(difluoromethyl)-3-methoxypyridine-2-carboxylic acid
CID 130078126
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
methyl 6-cyano-4-(difluoromethyl)-3-methoxypyridine-2-carboxylate
CID 134671057
methyl 5-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134673314
methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 133107579
methyl 4-(difluoromethyl)-3-hydroxy-6-nitropyridine-2-carboxylate
CID 133103216
ethyl 6-cyano-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134685934
methyl 3-(difluoromethyl)-6-methoxy-4-nitropyridine-2-carboxylate
CID 133099851
methyl 3-cyano-4-(difluoromethyl)-6-methoxypyridine-2-carboxylate
CID 134676477
2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 134685781

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate (CID 133107481) is methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate is COC(=O)c1nc(C#N)c(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate?
The InChIKey is VVWICOQITODAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3O4/c1-18-9(15)7-6(14(16)17)2-4(8(10)11)5(3-12)13-7/h2,8H,1H3.
What are the key properties of methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate?
methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate has a molecular weight of 257.15 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxylate is sourced from PubChem (CID 133107481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).