3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide

C12H13BrN2O — CID 163632628

IUPAC3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide
SMILESCc1cc(NC(=O)C(C)CBr)ccc1C#N
InChIInChI=1S/C12H13BrN2O/c1-8-5-11(4-3-10(8)7-14)15-12(16)9(2)6-13/h3-5,9H,6H2,1-2H3,(H,15,16)
InChIKeyJERSSTKHGRJXOJ-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.84
Rot. Bonds3

About 3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide

3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide (PubChem CID 163632628) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide
PubChem CID163632628
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide
SMILESCc1cc(NC(=O)C(C)CBr)ccc1C#N
InChIInChI=1S/C12H13BrN2O/c1-8-5-11(4-3-10(8)7-14)15-12(16)9(2)6-13/h3-5,9H,6H2,1-2H3,(H,15,16)
InChIKeyJERSSTKHGRJXOJ-UHFFFAOYSA-N
XLogP2.84
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide?
The IUPAC name of 3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide (CID 163632628) is 3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide.
What is the SMILES notation for 3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide?
The canonical SMILES for 3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide is Cc1cc(NC(=O)C(C)CBr)ccc1C#N.
What is the InChIKey of 3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide?
The InChIKey is JERSSTKHGRJXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-8-5-11(4-3-10(8)7-14)15-12(16)9(2)6-13/h3-5,9H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide?
3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide has a molecular weight of 281.15 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide is sourced from PubChem (CID 163632628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).