N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide

C11H7F2IN2O — CID 71969796

IUPACN-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide
SMILESN#CC1(NC(=O)c2cc(F)c(F)cc2I)CC1
InChIInChI=1S/C11H7F2IN2O/c12-7-3-6(9(14)4-8(7)13)10(17)16-11(5-15)1-2-11/h3-4H,1-2H2,(H,16,17)
InChIKeyYUQNUEKARKXTNQ-UHFFFAOYSA-N
MW348.09 g/mol
LogP2.36
Rot. Bonds2

About N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide

N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide (PubChem CID 71969796) has the molecular formula C11H7F2IN2O and a molecular weight of 348.09 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide
PubChem CID71969796
Molecular FormulaC11H7F2IN2O
Molecular Weight348.09 g/mol
Exact Mass347.96
IUPAC NameN-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide
SMILESN#CC1(NC(=O)c2cc(F)c(F)cc2I)CC1
InChIInChI=1S/C11H7F2IN2O/c12-7-3-6(9(14)4-8(7)13)10(17)16-11(5-15)1-2-11/h3-4H,1-2H2,(H,16,17)
InChIKeyYUQNUEKARKXTNQ-UHFFFAOYSA-N
XLogP2.36
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.09
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide?
The IUPAC name of N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide (CID 71969796) is N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide is N#CC1(NC(=O)c2cc(F)c(F)cc2I)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide?
The InChIKey is YUQNUEKARKXTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2IN2O/c12-7-3-6(9(14)4-8(7)13)10(17)16-11(5-15)1-2-11/h3-4H,1-2H2,(H,16,17).
What are the key properties of N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide?
N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide has a molecular weight of 348.09 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4,5-difluoro-2-iodobenzamide is sourced from PubChem (CID 71969796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).