methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate

C9H7F2IN2O4 — CID 133100899

IUPACmethyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c([N+](=O)[O-])ncc(I)c1C(F)F
InChIInChI=1S/C9H7F2IN2O4/c1-18-6(15)2-4-7(8(10)11)5(12)3-13-9(4)14(16)17/h3,8H,2H2,1H3
InChIKeyIMAZZMUBQPREEA-UHFFFAOYSA-N
MW372.07 g/mol
LogP2.25
Rot. Bonds4

About methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate

methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate (PubChem CID 133100899) has the molecular formula C9H7F2IN2O4 and a molecular weight of 372.07 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate
PubChem CID133100899
Molecular FormulaC9H7F2IN2O4
Molecular Weight372.07 g/mol
Exact Mass371.94
IUPAC Namemethyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c([N+](=O)[O-])ncc(I)c1C(F)F
InChIInChI=1S/C9H7F2IN2O4/c1-18-6(15)2-4-7(8(10)11)5(12)3-13-9(4)14(16)17/h3,8H,2H2,1H3
InChIKeyIMAZZMUBQPREEA-UHFFFAOYSA-N
XLogP2.25
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.07
LogP ≤ 52.25
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

3-(chloromethyl)-4-(difluoromethyl)-5-iodo-2-nitropyridine
CID 130086604
methyl 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetate
CID 133098665
methyl 2-[5-amino-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134673946
methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134675395
methyl 2-[5-(difluoromethyl)-6-iodo-4-nitro-3-pyridinyl]acetate
CID 133101538
methyl 2-[3-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100816
methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate
CID 133101527
methyl 2-[5-(difluoromethyl)-3-iodo-6-nitro-2-pyridinyl]acetate
CID 133101665
ethyl 2-[5-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133104696
methyl 2-[4-(difluoromethyl)-2-iodo-5-methyl-3-pyridinyl]acetate
CID 133101934
methyl 2-[6-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133105138
4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-nitropyridine
CID 118807283

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate (CID 133100899) is methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate is COC(=O)Cc1c([N+](=O)[O-])ncc(I)c1C(F)F.
What is the InChIKey of methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate?
The InChIKey is IMAZZMUBQPREEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2IN2O4/c1-18-6(15)2-4-7(8(10)11)5(12)3-13-9(4)14(16)17/h3,8H,2H2,1H3.
What are the key properties of methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate?
methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate has a molecular weight of 372.07 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate is sourced from PubChem (CID 133100899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).