2-bromo-N-(4-cyanobutyl)propanamide

C8H13BrN2O — CID 107905319

IUPAC2-bromo-N-(4-cyanobutyl)propanamide
SMILESCC(Br)C(=O)NCCCCC#N
InChIInChI=1S/C8H13BrN2O/c1-7(9)8(12)11-6-4-2-3-5-10/h7H,2-4,6H2,1H3,(H,11,12)
InChIKeyNVCKUODFOPHJOE-UHFFFAOYSA-N
MW233.11 g/mol
LogP1.58
Rot. Bonds5

About 2-bromo-N-(4-cyanobutyl)propanamide

2-bromo-N-(4-cyanobutyl)propanamide (PubChem CID 107905319) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is 2-bromo-N-(4-cyanobutyl)propanamide.

Molecular Properties

Compound Name2-bromo-N-(4-cyanobutyl)propanamide
PubChem CID107905319
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name2-bromo-N-(4-cyanobutyl)propanamide
SMILESCC(Br)C(=O)NCCCCC#N
InChIInChI=1S/C8H13BrN2O/c1-7(9)8(12)11-6-4-2-3-5-10/h7H,2-4,6H2,1H3,(H,11,12)
InChIKeyNVCKUODFOPHJOE-UHFFFAOYSA-N
XLogP1.58
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-cyanobutyl)propanamide?
The IUPAC name of 2-bromo-N-(4-cyanobutyl)propanamide (CID 107905319) is 2-bromo-N-(4-cyanobutyl)propanamide.
What is the SMILES notation for 2-bromo-N-(4-cyanobutyl)propanamide?
The canonical SMILES for 2-bromo-N-(4-cyanobutyl)propanamide is CC(Br)C(=O)NCCCCC#N.
What is the InChIKey of 2-bromo-N-(4-cyanobutyl)propanamide?
The InChIKey is NVCKUODFOPHJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O/c1-7(9)8(12)11-6-4-2-3-5-10/h7H,2-4,6H2,1H3,(H,11,12).
What are the key properties of 2-bromo-N-(4-cyanobutyl)propanamide?
2-bromo-N-(4-cyanobutyl)propanamide has a molecular weight of 233.11 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-cyanobutyl)propanamide is sourced from PubChem (CID 107905319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).