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

C10H9F2IN2O4 — CID 133100905

IUPACethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(I)c([N+](=O)[O-])c(C(F)F)n1
InChIInChI=1S/C10H9F2IN2O4/c1-2-19-7(16)4-5-3-6(13)9(15(17)18)8(14-5)10(11)12/h3,10H,2,4H2,1H3
InChIKeySHDMRRSDCHJPCA-UHFFFAOYSA-N
MW386.09 g/mol
LogP2.64
Rot. Bonds5

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

ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate (PubChem CID 133100905) has the molecular formula C10H9F2IN2O4 and a molecular weight of 386.09 g/mol. Its IUPAC name is ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate
PubChem CID133100905
Molecular FormulaC10H9F2IN2O4
Molecular Weight386.09 g/mol
Exact Mass385.96
IUPAC Nameethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(I)c([N+](=O)[O-])c(C(F)F)n1
InChIInChI=1S/C10H9F2IN2O4/c1-2-19-7(16)4-5-3-6(13)9(15(17)18)8(14-5)10(11)12/h3,10H,2,4H2,1H3
InChIKeySHDMRRSDCHJPCA-UHFFFAOYSA-N
XLogP2.64
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.09
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetic acid
CID 118843110
ethyl 2-[5-cyano-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134686470
ethyl 2-[5-chloro-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134685508
ethyl 2-[5-(chloromethyl)-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133100969
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 133100722
ethyl 2-(difluoromethyl)-6-methyl-3-nitropyridine-4-carboxylate
CID 133099188
methyl 2-[4-chloro-6-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134670969
ethyl 2-[6-amino-4-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134661846
ethyl 2-[4-iodo-3-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134678356
ethyl 2-[4-cyano-5-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
CID 133107228
ethyl 2-[4-(difluoromethyl)-6-iodo-5-methyl-2-pyridinyl]acetate
CID 133101348
ethyl 2-[4-bromo-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 134673677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate (CID 133100905) is ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate is CCOC(=O)Cc1cc(I)c([N+](=O)[O-])c(C(F)F)n1.
What is the InChIKey of ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate?
The InChIKey is SHDMRRSDCHJPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2IN2O4/c1-2-19-7(16)4-5-3-6(13)9(15(17)18)8(14-5)10(11)12/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate?
ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate has a molecular weight of 386.09 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 133100905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).