methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate

C10H6F2INO2 — CID 131321771

IUPACmethyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)c(C#N)c1C(F)F
InChIInChI=1S/C10H6F2INO2/c1-16-10(15)5-2-3-7(13)6(4-14)8(5)9(11)12/h2-3,9H,1H3
InChIKeyPZYBVJZYYKLYMN-UHFFFAOYSA-N
MW337.06 g/mol
LogP2.89
Rot. Bonds2

About methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate

methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate (PubChem CID 131321771) has the molecular formula C10H6F2INO2 and a molecular weight of 337.06 g/mol. Its IUPAC name is methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
PubChem CID131321771
Molecular FormulaC10H6F2INO2
Molecular Weight337.06 g/mol
Exact Mass336.94
IUPAC Namemethyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)c(C#N)c1C(F)F
InChIInChI=1S/C10H6F2INO2/c1-16-10(15)5-2-3-7(13)6(4-14)8(5)9(11)12/h2-3,9H,1H3
InChIKeyPZYBVJZYYKLYMN-UHFFFAOYSA-N
XLogP2.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.06
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
CID 134646983
methyl 3-bromo-4-cyano-2-(difluoromethyl)benzoate
CID 131340499
methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
CID 134647828
2-cyano-3-(difluoromethyl)-4-iodobenzoic acid
CID 119021306
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
methyl 4-cyano-5-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 130076956
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
methyl 5-cyano-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133106211
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 131322714
methyl 5-cyano-6-(difluoromethyl)-4-iodopyridine-3-carboxylate
CID 130077654
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate?
The IUPAC name of methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate (CID 131321771) is methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate.
What is the SMILES notation for methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate?
The canonical SMILES for methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate is COC(=O)c1ccc(I)c(C#N)c1C(F)F.
What is the InChIKey of methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate?
The InChIKey is PZYBVJZYYKLYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2INO2/c1-16-10(15)5-2-3-7(13)6(4-14)8(5)9(11)12/h2-3,9H,1H3.
What are the key properties of methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate?
methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate has a molecular weight of 337.06 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate is sourced from PubChem (CID 131321771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).