3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide

C13H15IN2O — CID 107859806

IUPAC3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide
SMILESCC(C)C(CI)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H15IN2O/c1-9(2)12(7-14)16-13(17)11-5-3-4-10(6-11)8-15/h3-6,9,12H,7H2,1-2H3,(H,16,17)
InChIKeyYMEITOLNKDGZCL-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.75
Rot. Bonds4

About 3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide

3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide (PubChem CID 107859806) has the molecular formula C13H15IN2O and a molecular weight of 342.18 g/mol. Its IUPAC name is 3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide
PubChem CID107859806
Molecular FormulaC13H15IN2O
Molecular Weight342.18 g/mol
Exact Mass342.02
IUPAC Name3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide
SMILESCC(C)C(CI)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H15IN2O/c1-9(2)12(7-14)16-13(17)11-5-3-4-10(6-11)8-15/h3-6,9,12H,7H2,1-2H3,(H,16,17)
InChIKeyYMEITOLNKDGZCL-UHFFFAOYSA-N
XLogP2.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
3-cyano-N-[3-methyl-1-(triazol-2-yl)butan-2-yl]benzamide
CID 119101658
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
3-cyano-N-[(1R)-1-cyclopropylethyl]benzamide
CID 51547055
3-cyano-N-[(1S)-1-cyclopropylethyl]benzamide
CID 51547056
3-cyano-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46820237
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-cyanobenzamide
CID 51948764
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
5-bromo-N-(1-iodo-3-methylbutan-2-yl)thiophene-3-carboxamide
CID 107966482

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide?
The IUPAC name of 3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide (CID 107859806) is 3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide.
What is the SMILES notation for 3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide?
The canonical SMILES for 3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide is CC(C)C(CI)NC(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide?
The InChIKey is YMEITOLNKDGZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O/c1-9(2)12(7-14)16-13(17)11-5-3-4-10(6-11)8-15/h3-6,9,12H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide?
3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide has a molecular weight of 342.18 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide is sourced from PubChem (CID 107859806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).