methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate

C9H5F2IN2O2 — CID 130077676

IUPACmethyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)cc(I)nc1C(F)F
InChIInChI=1S/C9H5F2IN2O2/c1-16-9(15)6-4(3-13)2-5(12)14-7(6)8(10)11/h2,8H,1H3
InChIKeyYDWCCSVZRKVQBS-UHFFFAOYSA-N
MW338.05 g/mol
LogP2.28
Rot. Bonds2

About methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate

methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate (PubChem CID 130077676) has the molecular formula C9H5F2IN2O2 and a molecular weight of 338.05 g/mol. Its IUPAC name is methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
PubChem CID130077676
Molecular FormulaC9H5F2IN2O2
Molecular Weight338.05 g/mol
Exact Mass337.94
IUPAC Namemethyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)cc(I)nc1C(F)F
InChIInChI=1S/C9H5F2IN2O2/c1-16-9(15)6-4(3-13)2-5(12)14-7(6)8(10)11/h2,8H,1H3
InChIKeyYDWCCSVZRKVQBS-UHFFFAOYSA-N
XLogP2.28
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.05
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(difluoromethyl)-6-iodo-4-methylpyridine-3-carboxylate
CID 130086278
methyl 6-cyano-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134664321
methyl 4-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylate
CID 134686496
methyl 2-[3-cyano-2-(difluoromethyl)-6-iodo-4-pyridinyl]acetate
CID 134686464
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669
2-(difluoromethyl)-3-fluoro-6-iodopyridine-4-carbonitrile
CID 118850770
methyl 4-(aminomethyl)-6-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 133107066
methyl 6-chloro-2-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130073398
methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130071371
methyl 5-amino-4-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 130103660
3-chloro-2-(difluoromethyl)-6-iodopyridine-4-carbonitrile
CID 130070976
methyl 5-cyano-2-(difluoromethyl)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 133106647

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The IUPAC name of methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate (CID 130077676) is methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate.
What is the SMILES notation for methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The canonical SMILES for methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate is COC(=O)c1c(C#N)cc(I)nc1C(F)F.
What is the InChIKey of methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The InChIKey is YDWCCSVZRKVQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2IN2O2/c1-16-9(15)6-4(3-13)2-5(12)14-7(6)8(10)11/h2,8H,1H3.
What are the key properties of methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate?
methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate has a molecular weight of 338.05 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate is sourced from PubChem (CID 130077676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).