2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide

C15H10BrIN2O — CID 103989008

IUPAC2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide
SMILESN#CCc1ccc(NC(=O)c2cc(I)ccc2Br)cc1
InChIInChI=1S/C15H10BrIN2O/c16-14-6-3-11(17)9-13(14)15(20)19-12-4-1-10(2-5-12)7-8-18/h1-6,9H,7H2,(H,19,20)
InChIKeyMESVKTRHFUVNJM-UHFFFAOYSA-N
MW441.07 g/mol
LogP4.37
Rot. Bonds3

About 2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide

2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide (PubChem CID 103989008) has the molecular formula C15H10BrIN2O and a molecular weight of 441.07 g/mol. Its IUPAC name is 2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide
PubChem CID103989008
Molecular FormulaC15H10BrIN2O
Molecular Weight441.07 g/mol
Exact Mass439.90
IUPAC Name2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide
SMILESN#CCc1ccc(NC(=O)c2cc(I)ccc2Br)cc1
InChIInChI=1S/C15H10BrIN2O/c16-14-6-3-11(17)9-13(14)15(20)19-12-4-1-10(2-5-12)7-8-18/h1-6,9H,7H2,(H,19,20)
InChIKeyMESVKTRHFUVNJM-UHFFFAOYSA-N
XLogP4.37
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.07
LogP ≤ 54.37
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 2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide?
The IUPAC name of 2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide (CID 103989008) is 2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide.
What is the SMILES notation for 2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide?
The canonical SMILES for 2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide is N#CCc1ccc(NC(=O)c2cc(I)ccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide?
The InChIKey is MESVKTRHFUVNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrIN2O/c16-14-6-3-11(17)9-13(14)15(20)19-12-4-1-10(2-5-12)7-8-18/h1-6,9H,7H2,(H,19,20).
What are the key properties of 2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide?
2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide has a molecular weight of 441.07 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(cyanomethyl)phenyl]-5-iodobenzamide is sourced from PubChem (CID 103989008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).