ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate

C11H9F2N3O4 — CID 133107228

IUPACethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(C(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C11H9F2N3O4/c1-2-20-8(17)4-7-3-6(5-14)9(10(12)13)11(15-7)16(18)19/h3,10H,2,4H2,1H3
InChIKeyDEEDRSRRFMYNQE-UHFFFAOYSA-N
MW285.21 g/mol
LogP1.90
Rot. Bonds5

About ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate

ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate (PubChem CID 133107228) has the molecular formula C11H9F2N3O4 and a molecular weight of 285.21 g/mol. Its IUPAC name is ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
PubChem CID133107228
Molecular FormulaC11H9F2N3O4
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Nameethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(C(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C11H9F2N3O4/c1-2-20-8(17)4-7-3-6(5-14)9(10(12)13)11(15-7)16(18)19/h3,10H,2,4H2,1H3
InChIKeyDEEDRSRRFMYNQE-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'}

Analyze ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate 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

ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
ethyl 2-[3-amino-5-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134662400
ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate
CID 133107397
methyl 2-[4-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134685052
ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
CID 134671091
ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682803
ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate
CID 133100905
ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134676476
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
3-(difluoromethyl)-6-fluoro-2-nitropyridine-4-carbonitrile
CID 134686625
ethyl 2-[4-(difluoromethyl)-6-methyl-2-nitro-3-pyridinyl]acetate
CID 133098653
ethyl 2-[2-cyano-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134671082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate (CID 133107228) is ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate is CCOC(=O)Cc1cc(C#N)c(C(F)F)c([N+](=O)[O-])n1.
What is the InChIKey of ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate?
The InChIKey is DEEDRSRRFMYNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4/c1-2-20-8(17)4-7-3-6(5-14)9(10(12)13)11(15-7)16(18)19/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate?
ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-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-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 133107228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).