2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile

C10H7F2I2NO — CID 162595610

IUPAC2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile
SMILESCc1cc(OC(F)F)c(C#N)c(/I=C/I)c1
InChIInChI=1S/C10H7F2I2NO/c1-6-2-8(14-5-13)7(4-15)9(3-6)16-10(11)12/h2-3,5,10H,1H3
InChIKeyMRRSLQZADSZWGK-UHFFFAOYSA-N
MW448.98 g/mol
LogP3.80
Rot. Bonds3

About 2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile

2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile (PubChem CID 162595610) has the molecular formula C10H7F2I2NO and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile
PubChem CID162595610
Molecular FormulaC10H7F2I2NO
Molecular Weight448.98 g/mol
Exact Mass448.86
IUPAC Name2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile
SMILESCc1cc(OC(F)F)c(C#N)c(/I=C/I)c1
InChIInChI=1S/C10H7F2I2NO/c1-6-2-8(14-5-13)7(4-15)9(3-6)16-10(11)12/h2-3,5,10H,1H3
InChIKeyMRRSLQZADSZWGK-UHFFFAOYSA-N
XLogP3.80
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile?
The IUPAC name of 2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile (CID 162595610) is 2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile?
The canonical SMILES for 2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile is Cc1cc(OC(F)F)c(C#N)c(/I=C/I)c1.
What is the InChIKey of 2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile?
The InChIKey is MRRSLQZADSZWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2I2NO/c1-6-2-8(14-5-13)7(4-15)9(3-6)16-10(11)12/h2-3,5,10H,1H3.
What are the key properties of 2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile?
2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile has a molecular weight of 448.98 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-6-(iodomethylidene-λ3-iodanyl)-4-methylbenzonitrile is sourced from PubChem (CID 162595610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).