ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate

C9H7F2IN2O4 — CID 133101673

IUPACethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(I)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F2IN2O4/c1-2-18-9(15)6-5(14(16)17)3-4(7(10)11)8(12)13-6/h3,7H,2H2,1H3
InChIKeyXKFVIFXKRUEGGE-UHFFFAOYSA-N
MW372.07 g/mol
LogP2.71
Rot. Bonds4

About ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate

ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate (PubChem CID 133101673) has the molecular formula C9H7F2IN2O4 and a molecular weight of 372.07 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
PubChem CID133101673
Molecular FormulaC9H7F2IN2O4
Molecular Weight372.07 g/mol
Exact Mass371.94
IUPAC Nameethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(I)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F2IN2O4/c1-2-18-9(15)6-5(14(16)17)3-4(7(10)11)8(12)13-6/h3,7H,2H2,1H3
InChIKeyXKFVIFXKRUEGGE-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

ethyl 4-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101681
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 6-bromo-3-(difluoromethyl)-4-nitropyridine-2-carboxylate
CID 134675368
methyl 5-(difluoromethyl)-6-methyl-3-nitropyridine-2-carboxylate
CID 133098779
ethyl 3-(difluoromethyl)-5-methyl-6-nitropyridine-2-carboxylate
CID 133098678
ethyl 6-amino-4-(difluoromethyl)-3-nitropyridine-2-carboxylate
CID 134670512
ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663365
ethyl 3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134670408
ethyl 3-chloro-5-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134661789
ethyl 5-chloro-3-(difluoromethyl)-6-nitropyridine-2-carboxylate
CID 134684763
ethyl 5-(difluoromethyl)-2-iodo-4-nitropyridine-3-carboxylate
CID 133101586
ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134658658

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate (CID 133101673) is ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate is CCOC(=O)c1nc(I)c(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate?
The InChIKey is XKFVIFXKRUEGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2IN2O4/c1-2-18-9(15)6-5(14(16)17)3-4(7(10)11)8(12)13-6/h3,7H,2H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate?
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate has a molecular weight of 372.07 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate is sourced from PubChem (CID 133101673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).