3-bromo-N-methoxypropanamide

C4H8BrNO2 — CID 90074492

IUPAC3-bromo-N-methoxypropanamide
SMILESCONC(=O)CCBr
InChIInChI=1S/C4H8BrNO2/c1-8-6-4(7)2-3-5/h2-3H2,1H3,(H,6,7)
InChIKeyWDRLBWXNHGWQER-UHFFFAOYSA-N
MW182.02 g/mol
LogP0.45
Rot. Bonds3

About 3-bromo-N-methoxypropanamide

3-bromo-N-methoxypropanamide (PubChem CID 90074492) has the molecular formula C4H8BrNO2 and a molecular weight of 182.02 g/mol. Its IUPAC name is 3-bromo-N-methoxypropanamide.

Molecular Properties

Compound Name3-bromo-N-methoxypropanamide
PubChem CID90074492
Molecular FormulaC4H8BrNO2
Molecular Weight182.02 g/mol
Exact Mass180.97
IUPAC Name3-bromo-N-methoxypropanamide
SMILESCONC(=O)CCBr
InChIInChI=1S/C4H8BrNO2/c1-8-6-4(7)2-3-5/h2-3H2,1H3,(H,6,7)
InChIKeyWDRLBWXNHGWQER-UHFFFAOYSA-N
XLogP0.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.02
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methoxypropanamide?
The IUPAC name of 3-bromo-N-methoxypropanamide (CID 90074492) is 3-bromo-N-methoxypropanamide.
What is the SMILES notation for 3-bromo-N-methoxypropanamide?
The canonical SMILES for 3-bromo-N-methoxypropanamide is CONC(=O)CCBr.
What is the InChIKey of 3-bromo-N-methoxypropanamide?
The InChIKey is WDRLBWXNHGWQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO2/c1-8-6-4(7)2-3-5/h2-3H2,1H3,(H,6,7).
What are the key properties of 3-bromo-N-methoxypropanamide?
3-bromo-N-methoxypropanamide has a molecular weight of 182.02 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methoxypropanamide is sourced from PubChem (CID 90074492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).