N-(1-cyanocyclobutyl)-3-iodobenzamide

C12H11IN2O — CID 61400585

IUPACN-(1-cyanocyclobutyl)-3-iodobenzamide
SMILESN#CC1(NC(=O)c2cccc(I)c2)CCC1
InChIInChI=1S/C12H11IN2O/c13-10-4-1-3-9(7-10)11(16)15-12(8-14)5-2-6-12/h1,3-4,7H,2,5-6H2,(H,15,16)
InChIKeyLCQZFEPJIGXKCM-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.47
Rot. Bonds2

About N-(1-cyanocyclobutyl)-3-iodobenzamide

N-(1-cyanocyclobutyl)-3-iodobenzamide (PubChem CID 61400585) has the molecular formula C12H11IN2O and a molecular weight of 326.14 g/mol. Its IUPAC name is N-(1-cyanocyclobutyl)-3-iodobenzamide.

Molecular Properties

Compound NameN-(1-cyanocyclobutyl)-3-iodobenzamide
PubChem CID61400585
Molecular FormulaC12H11IN2O
Molecular Weight326.14 g/mol
Exact Mass325.99
IUPAC NameN-(1-cyanocyclobutyl)-3-iodobenzamide
SMILESN#CC1(NC(=O)c2cccc(I)c2)CCC1
InChIInChI=1S/C12H11IN2O/c13-10-4-1-3-9(7-10)11(16)15-12(8-14)5-2-6-12/h1,3-4,7H,2,5-6H2,(H,15,16)
InChIKeyLCQZFEPJIGXKCM-UHFFFAOYSA-N
XLogP2.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.47
H-Bond Donors ≤ 51
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 N-(1-cyanocyclobutyl)-3-iodobenzamide?
The IUPAC name of N-(1-cyanocyclobutyl)-3-iodobenzamide (CID 61400585) is N-(1-cyanocyclobutyl)-3-iodobenzamide.
What is the SMILES notation for N-(1-cyanocyclobutyl)-3-iodobenzamide?
The canonical SMILES for N-(1-cyanocyclobutyl)-3-iodobenzamide is N#CC1(NC(=O)c2cccc(I)c2)CCC1.
What is the InChIKey of N-(1-cyanocyclobutyl)-3-iodobenzamide?
The InChIKey is LCQZFEPJIGXKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O/c13-10-4-1-3-9(7-10)11(16)15-12(8-14)5-2-6-12/h1,3-4,7H,2,5-6H2,(H,15,16).
What are the key properties of N-(1-cyanocyclobutyl)-3-iodobenzamide?
N-(1-cyanocyclobutyl)-3-iodobenzamide has a molecular weight of 326.14 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclobutyl)-3-iodobenzamide is sourced from PubChem (CID 61400585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).