ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate

C11H9F2N3O4 — CID 134671091

IUPACethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)nc1C#N
InChIInChI=1S/C11H9F2N3O4/c1-2-20-9(17)4-6-3-8(16(18)19)10(11(12)13)15-7(6)5-14/h3,11H,2,4H2,1H3
InChIKeySVEPGNVHMLSOIJ-UHFFFAOYSA-N
MW285.21 g/mol
LogP1.90
Rot. Bonds5

About ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate

ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate (PubChem CID 134671091) has the molecular formula C11H9F2N3O4 and a molecular weight of 285.21 g/mol. Its IUPAC name is ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
PubChem CID134671091
Molecular FormulaC11H9F2N3O4
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Nameethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)nc1C#N
InChIInChI=1S/C11H9F2N3O4/c1-2-20-9(17)4-6-3-8(16(18)19)10(11(12)13)15-7(6)5-14/h3,11H,2,4H2,1H3
InChIKeySVEPGNVHMLSOIJ-UHFFFAOYSA-N
XLogP1.90
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 51.90
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 2-[6-(difluoromethyl)-2-fluoro-5-nitro-3-pyridinyl]acetate
CID 133104681
ethyl 2-[2-cyano-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134686578
ethyl 2-[2-cyano-6-(difluoromethyl)-5-iodo-3-pyridinyl]acetate
CID 134674384
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 2-[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]acetate
CID 133099876
ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134685014
ethyl 2-[2-cyano-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134671082
ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134685788
2-cyano-6-(difluoromethyl)-5-nitropyridine-3-carboxylic acid
CID 134685781
ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145
ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133091237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate (CID 134671091) is ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate is CCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)nc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate?
The InChIKey is SVEPGNVHMLSOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4/c1-2-20-9(17)4-6-3-8(16(18)19)10(11(12)13)15-7(6)5-14/h3,11H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate?
ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate has a molecular weight of 285.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate is sourced from PubChem (CID 134671091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).