methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate

C9H7F2IN2O4 — CID 133101527

IUPACmethyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(I)cc([N+](=O)[O-])nc1C(F)F
InChIInChI=1S/C9H7F2IN2O4/c1-18-7(15)2-4-5(12)3-6(14(16)17)13-8(4)9(10)11/h3,9H,2H2,1H3
InChIKeyFJOUHPJZKPPSBU-UHFFFAOYSA-N
MW372.07 g/mol
LogP2.25
Rot. Bonds4

About methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate

methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate (PubChem CID 133101527) has the molecular formula C9H7F2IN2O4 and a molecular weight of 372.07 g/mol. Its IUPAC name is methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate
PubChem CID133101527
Molecular FormulaC9H7F2IN2O4
Molecular Weight372.07 g/mol
Exact Mass371.94
IUPAC Namemethyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(I)cc([N+](=O)[O-])nc1C(F)F
InChIInChI=1S/C9H7F2IN2O4/c1-18-7(15)2-4-5(12)3-6(14(16)17)13-8(4)9(10)11/h3,9H,2H2,1H3
InChIKeyFJOUHPJZKPPSBU-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

2-[4-bromo-2-(difluoromethyl)-6-nitro-3-pyridinyl]acetic acid
CID 118806238
2-(difluoromethyl)-3,4-diiodo-6-nitropyridine
CID 118842792
methyl 2-[5-(difluoromethyl)-3-iodo-6-nitro-2-pyridinyl]acetate
CID 133101665
2-(difluoromethyl)-4-iodo-6-nitropyridine-3-carbonyl chloride
CID 118826585
methyl 2-[6-(difluoromethyl)-2-fluoro-4-iodo-3-pyridinyl]acetate
CID 133105815
methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate
CID 133100899
3-bromo-2-(difluoromethyl)-4-iodo-6-nitropyridine
CID 130110794
methyl 2-[6-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133105138
methyl 2-[3-(bromomethyl)-2-(difluoromethyl)-6-iodo-4-pyridinyl]acetate
CID 133100621
methyl 2-[4-chloro-6-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134670969
methyl 2-[4-bromo-2-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 134673667
methyl 2-[3-chloro-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 134673837

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate (CID 133101527) is methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate is COC(=O)Cc1c(I)cc([N+](=O)[O-])nc1C(F)F.
What is the InChIKey of methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate?
The InChIKey is FJOUHPJZKPPSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2IN2O4/c1-18-7(15)2-4-5(12)3-6(14(16)17)13-8(4)9(10)11/h3,9H,2H2,1H3.
What are the key properties of methyl 2-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate?
methyl 2-[2-(difluoromethyl)-4-iodo-6-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-[2-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetate is sourced from PubChem (CID 133101527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).