2-bromo-N-(3-oxopropyl)acetamide

C5H8BrNO2 — CID 18921293

IUPAC2-bromo-N-(3-oxopropyl)acetamide
SMILESO=CCCNC(=O)CBr
InChIInChI=1S/C5H8BrNO2/c6-4-5(9)7-2-1-3-8/h3H,1-2,4H2,(H,7,9)
InChIKeyWFYDZVCKTKIJBK-UHFFFAOYSA-N
MW194.03 g/mol
LogP0.09
Rot. Bonds4

About 2-bromo-N-(3-oxopropyl)acetamide

2-bromo-N-(3-oxopropyl)acetamide (PubChem CID 18921293) has the molecular formula C5H8BrNO2 and a molecular weight of 194.03 g/mol. Its IUPAC name is 2-bromo-N-(3-oxopropyl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(3-oxopropyl)acetamide
PubChem CID18921293
Molecular FormulaC5H8BrNO2
Molecular Weight194.03 g/mol
Exact Mass192.97
IUPAC Name2-bromo-N-(3-oxopropyl)acetamide
SMILESO=CCCNC(=O)CBr
InChIInChI=1S/C5H8BrNO2/c6-4-5(9)7-2-1-3-8/h3H,1-2,4H2,(H,7,9)
InChIKeyWFYDZVCKTKIJBK-UHFFFAOYSA-N
XLogP0.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.03
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-oxopropyl)acetamide?
The IUPAC name of 2-bromo-N-(3-oxopropyl)acetamide (CID 18921293) is 2-bromo-N-(3-oxopropyl)acetamide.
What is the SMILES notation for 2-bromo-N-(3-oxopropyl)acetamide?
The canonical SMILES for 2-bromo-N-(3-oxopropyl)acetamide is O=CCCNC(=O)CBr.
What is the InChIKey of 2-bromo-N-(3-oxopropyl)acetamide?
The InChIKey is WFYDZVCKTKIJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO2/c6-4-5(9)7-2-1-3-8/h3H,1-2,4H2,(H,7,9).
What are the key properties of 2-bromo-N-(3-oxopropyl)acetamide?
2-bromo-N-(3-oxopropyl)acetamide has a molecular weight of 194.03 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-oxopropyl)acetamide is sourced from PubChem (CID 18921293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).