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

C10H7F2N3O4 — CID 133107430

IUPACethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(F)F)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H7F2N3O4/c1-2-19-10(16)6-4-14-7(9(11)12)5(3-13)8(6)15(17)18/h4,9H,2H2,1H3
InChIKeySBNAKGHSNDCZNG-UHFFFAOYSA-N
MW271.18 g/mol
LogP1.98
Rot. Bonds4

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

ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate (PubChem CID 133107430) has the molecular formula C10H7F2N3O4 and a molecular weight of 271.18 g/mol. Its IUPAC name is ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
PubChem CID133107430
Molecular FormulaC10H7F2N3O4
Molecular Weight271.18 g/mol
Exact Mass271.04
IUPAC Nameethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(F)F)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H7F2N3O4/c1-2-19-10(16)6-4-14-7(9(11)12)5(3-13)8(6)15(17)18/h4,9H,2H2,1H3
InChIKeySBNAKGHSNDCZNG-UHFFFAOYSA-N
XLogP1.98
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 51.98
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

ethyl 5-chloro-4-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674110
ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
CID 133097606
ethyl 5-(difluoromethyl)-6-iodo-4-nitropyridine-3-carboxylate
CID 133101571
ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate
CID 133107397
ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134672171
ethyl 2-(difluoromethyl)-6-methyl-3-nitropyridine-4-carboxylate
CID 133099188
ethyl 4-(difluoromethyl)-6-methoxy-5-nitropyridine-3-carboxylate
CID 133099296
ethyl 5-chloro-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 134674108
ethyl 6-cyano-4-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134662470
ethyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134685699
methyl 6-(difluoromethyl)-5-hydroxy-4-nitropyridine-3-carboxylate
CID 133102814
ethyl 4-(difluoromethyl)-5-hydroxy-6-nitropyridine-3-carboxylate
CID 133102804

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate (CID 133107430) is ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate is CCOC(=O)c1cnc(C(F)F)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate?
The InChIKey is SBNAKGHSNDCZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O4/c1-2-19-10(16)6-4-14-7(9(11)12)5(3-13)8(6)15(17)18/h4,9H,2H2,1H3.
What are the key properties of ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate?
ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate has a molecular weight of 271.18 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate is sourced from PubChem (CID 133107430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).