2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide

C15H10BrIN2O — CID 106547457

IUPAC2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide
SMILESCc1cccc(NC(=O)c2cc(I)ccc2Br)c1C#N
InChIInChI=1S/C15H10BrIN2O/c1-9-3-2-4-14(12(9)8-18)19-15(20)11-7-10(17)5-6-13(11)16/h2-7H,1H3,(H,19,20)
InChIKeyPMNQPPUTQXZFBF-UHFFFAOYSA-N
MW441.07 g/mol
LogP4.49
Rot. Bonds2

About 2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide

2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide (PubChem CID 106547457) has the molecular formula C15H10BrIN2O and a molecular weight of 441.07 g/mol. Its IUPAC name is 2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide
PubChem CID106547457
Molecular FormulaC15H10BrIN2O
Molecular Weight441.07 g/mol
Exact Mass439.90
IUPAC Name2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide
SMILESCc1cccc(NC(=O)c2cc(I)ccc2Br)c1C#N
InChIInChI=1S/C15H10BrIN2O/c1-9-3-2-4-14(12(9)8-18)19-15(20)11-7-10(17)5-6-13(11)16/h2-7H,1H3,(H,19,20)
InChIKeyPMNQPPUTQXZFBF-UHFFFAOYSA-N
XLogP4.49
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.07
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide
CID 107802401
2,4-dibromo-N-(2-cyano-3-methylphenyl)benzamide
CID 103886633
N-(2-cyano-3-methylphenyl)-4-iodobenzamide
CID 113241623
2-bromo-N-(2-cyano-3-methylphenyl)-3-fluorobenzamide
CID 107799208
N-(2-cyano-3-methylphenyl)-3-hydroxy-2-methylbenzamide
CID 107799224
2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide
CID 107023196
5-bromo-N-(2-cyano-3-methylphenyl)-2-(methylamino)pyridine-3-carboxamide
CID 107801323
3-amino-N-(2-cyano-3-methylphenyl)-2-hydroxybenzamide
CID 107802431
2-bromo-N-(2-cyano-3-fluorophenyl)-5-methoxybenzamide
CID 43580467
2-bromo-N-(2,3-dimethylphenyl)-5-sulfanylbenzamide
CID 107021458
N-(2-cyano-3-methylphenyl)-3-hydroxybenzamide
CID 107799227
4-chloro-N-(2-cyano-3-methylphenyl)pyridine-3-carboxamide
CID 114003049

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide?
The IUPAC name of 2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide (CID 106547457) is 2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide.
What is the SMILES notation for 2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide?
The canonical SMILES for 2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide is Cc1cccc(NC(=O)c2cc(I)ccc2Br)c1C#N.
What is the InChIKey of 2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide?
The InChIKey is PMNQPPUTQXZFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrIN2O/c1-9-3-2-4-14(12(9)8-18)19-15(20)11-7-10(17)5-6-13(11)16/h2-7H,1H3,(H,19,20).
What are the key properties of 2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide?
2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide has a molecular weight of 441.07 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide is sourced from PubChem (CID 106547457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).