ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate

C11H9F2N3O4 — CID 133107397

IUPACethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cnc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N3O4/c1-2-20-8(17)3-7-6(4-14)5-15-9(11(12)13)10(7)16(18)19/h5,11H,2-3H2,1H3
InChIKeyWFNODKCSTZWPMZ-UHFFFAOYSA-N
MW285.21 g/mol
LogP1.90
Rot. Bonds5

About ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate

ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate (PubChem CID 133107397) has the molecular formula C11H9F2N3O4 and a molecular weight of 285.21 g/mol. Its IUPAC name is ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate
PubChem CID133107397
Molecular FormulaC11H9F2N3O4
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Nameethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cnc(C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N3O4/c1-2-20-8(17)3-7-6(4-14)5-15-9(11(12)13)10(7)16(18)19/h5,11H,2-3H2,1H3
InChIKeyWFNODKCSTZWPMZ-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-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029566
ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134676476
ethyl 2-[2-(difluoromethyl)-4-iodo-5-nitro-3-pyridinyl]acetate
CID 133101046
ethyl 5-cyano-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 133107430
ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
CID 133107228
ethyl 2-[3-cyano-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetate
CID 134686324
ethyl 2-[2-cyano-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134671082
4-bromo-6-(difluoromethyl)-5-nitropyridine-3-carbonitrile
CID 118822990
ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133104696
ethyl 2-[3-amino-5-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134662400
ethyl 2-[5-(difluoromethyl)-3-fluoro-2-nitro-4-pyridinyl]acetate
CID 133105114
ethyl 2-[5-(difluoromethyl)-6-fluoro-4-nitro-3-pyridinyl]acetate
CID 133104493

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate (CID 133107397) is ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate is CCOC(=O)Cc1c(C#N)cnc(C(F)F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate?
The InChIKey is WFNODKCSTZWPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4/c1-2-20-8(17)3-7-6(4-14)5-15-9(11(12)13)10(7)16(18)19/h5,11H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate?
ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-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-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate is sourced from PubChem (CID 133107397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).