2-bromo-N-ethoxybutanamide

C6H12BrNO2 — CID 64974174

IUPAC2-bromo-N-ethoxybutanamide
SMILESCCONC(=O)C(Br)CC
InChIInChI=1S/C6H12BrNO2/c1-3-5(7)6(9)8-10-4-2/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyXYFAAGWDWIXGJZ-UHFFFAOYSA-N
MW210.07 g/mol
LogP1.23
Rot. Bonds4

About 2-bromo-N-ethoxybutanamide

2-bromo-N-ethoxybutanamide (PubChem CID 64974174) has the molecular formula C6H12BrNO2 and a molecular weight of 210.07 g/mol. Its IUPAC name is 2-bromo-N-ethoxybutanamide.

Molecular Properties

Compound Name2-bromo-N-ethoxybutanamide
PubChem CID64974174
Molecular FormulaC6H12BrNO2
Molecular Weight210.07 g/mol
Exact Mass209.01
IUPAC Name2-bromo-N-ethoxybutanamide
SMILESCCONC(=O)C(Br)CC
InChIInChI=1S/C6H12BrNO2/c1-3-5(7)6(9)8-10-4-2/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyXYFAAGWDWIXGJZ-UHFFFAOYSA-N
XLogP1.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 51.23
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 2-bromo-N-ethoxybutanamide?
The IUPAC name of 2-bromo-N-ethoxybutanamide (CID 64974174) is 2-bromo-N-ethoxybutanamide.
What is the SMILES notation for 2-bromo-N-ethoxybutanamide?
The canonical SMILES for 2-bromo-N-ethoxybutanamide is CCONC(=O)C(Br)CC.
What is the InChIKey of 2-bromo-N-ethoxybutanamide?
The InChIKey is XYFAAGWDWIXGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO2/c1-3-5(7)6(9)8-10-4-2/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-bromo-N-ethoxybutanamide?
2-bromo-N-ethoxybutanamide has a molecular weight of 210.07 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethoxybutanamide is sourced from PubChem (CID 64974174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).