methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate

C9H5F2N3O4 — CID 134686079

IUPACmethyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc([N+](=O)[O-])c(C(F)F)c1C#N
InChIInChI=1S/C9H5F2N3O4/c1-18-9(15)5-3-13-8(14(16)17)6(7(10)11)4(5)2-12/h3,7H,1H3
InChIKeyXQYLVXFVCARNBY-UHFFFAOYSA-N
MW257.15 g/mol
LogP1.59
Rot. Bonds3

About methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate

methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate (PubChem CID 134686079) has the molecular formula C9H5F2N3O4 and a molecular weight of 257.15 g/mol. Its IUPAC name is methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate
PubChem CID134686079
Molecular FormulaC9H5F2N3O4
Molecular Weight257.15 g/mol
Exact Mass257.02
IUPAC Namemethyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cnc([N+](=O)[O-])c(C(F)F)c1C#N
InChIInChI=1S/C9H5F2N3O4/c1-18-9(15)5-3-13-8(14(16)17)6(7(10)11)4(5)2-12/h3,7H,1H3
InChIKeyXQYLVXFVCARNBY-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'}

Analyze methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133106211
methyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134673866
methyl 3-cyano-4-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 130076940
methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227
methyl 5-cyano-6-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130077654
methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 130103653
methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 130076956
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
CID 133102814
methyl 5-cyano-3-(difluoromethyl)-4-iodopyridine-2-carboxylate
CID 130077669
ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate
CID 133102804
methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134675395

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate?
The IUPAC name of methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate (CID 134686079) is methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate is COC(=O)c1cnc([N+](=O)[O-])c(C(F)F)c1C#N.
What is the InChIKey of methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate?
The InChIKey is XQYLVXFVCARNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2N3O4/c1-18-9(15)5-3-13-8(14(16)17)6(7(10)11)4(5)2-12/h3,7H,1H3.
What are the key properties of methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate?
methyl 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-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 4-cyano-5-(difluoromethyl)-6-nitropyridine-3-carboxylate is sourced from PubChem (CID 134686079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).