N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide

C12H11ClINO — CID 172646915

IUPACN-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide
SMILESO=C(NC12CC(C1)C2)c1c(Cl)cccc1I
InChIInChI=1S/C12H11ClINO/c13-8-2-1-3-9(14)10(8)11(16)15-12-4-7(5-12)6-12/h1-3,7H,4-6H2,(H,15,16)
InChIKeyJXPFRUTTYORGCM-UHFFFAOYSA-N
MW347.58 g/mol
LogP3.23
Rot. Bonds2

About N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide

N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide (PubChem CID 172646915) has the molecular formula C12H11ClINO and a molecular weight of 347.58 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide.

Molecular Properties

Compound NameN-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide
PubChem CID172646915
Molecular FormulaC12H11ClINO
Molecular Weight347.58 g/mol
Exact Mass346.96
IUPAC NameN-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide
SMILESO=C(NC12CC(C1)C2)c1c(Cl)cccc1I
InChIInChI=1S/C12H11ClINO/c13-8-2-1-3-9(14)10(8)11(16)15-12-4-7(5-12)6-12/h1-3,7H,4-6H2,(H,15,16)
InChIKeyJXPFRUTTYORGCM-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide?
The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide (CID 172646915) is N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide.
What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide?
The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide is O=C(NC12CC(C1)C2)c1c(Cl)cccc1I.
What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide?
The InChIKey is JXPFRUTTYORGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClINO/c13-8-2-1-3-9(14)10(8)11(16)15-12-4-7(5-12)6-12/h1-3,7H,4-6H2,(H,15,16).
What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide?
N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide has a molecular weight of 347.58 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[1.1.1]pentanyl)-2-chloro-6-iodobenzamide is sourced from PubChem (CID 172646915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).