2-bromo-N-methoxybutanamide

C5H10BrNO2 — CID 64974103

IUPAC2-bromo-N-methoxybutanamide
SMILESCCC(Br)C(=O)NOC
InChIInChI=1S/C5H10BrNO2/c1-3-4(6)5(8)7-9-2/h4H,3H2,1-2H3,(H,7,8)
InChIKeyFOVJMBAWXZBXTH-UHFFFAOYSA-N
MW196.04 g/mol
LogP0.84
Rot. Bonds3

About 2-bromo-N-methoxybutanamide

2-bromo-N-methoxybutanamide (PubChem CID 64974103) has the molecular formula C5H10BrNO2 and a molecular weight of 196.04 g/mol. Its IUPAC name is 2-bromo-N-methoxybutanamide.

Molecular Properties

Compound Name2-bromo-N-methoxybutanamide
PubChem CID64974103
Molecular FormulaC5H10BrNO2
Molecular Weight196.04 g/mol
Exact Mass194.99
IUPAC Name2-bromo-N-methoxybutanamide
SMILESCCC(Br)C(=O)NOC
InChIInChI=1S/C5H10BrNO2/c1-3-4(6)5(8)7-9-2/h4H,3H2,1-2H3,(H,7,8)
InChIKeyFOVJMBAWXZBXTH-UHFFFAOYSA-N
XLogP0.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.04
LogP ≤ 50.84
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-methoxybutanamide?
The IUPAC name of 2-bromo-N-methoxybutanamide (CID 64974103) is 2-bromo-N-methoxybutanamide.
What is the SMILES notation for 2-bromo-N-methoxybutanamide?
The canonical SMILES for 2-bromo-N-methoxybutanamide is CCC(Br)C(=O)NOC.
What is the InChIKey of 2-bromo-N-methoxybutanamide?
The InChIKey is FOVJMBAWXZBXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO2/c1-3-4(6)5(8)7-9-2/h4H,3H2,1-2H3,(H,7,8).
What are the key properties of 2-bromo-N-methoxybutanamide?
2-bromo-N-methoxybutanamide has a molecular weight of 196.04 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methoxybutanamide is sourced from PubChem (CID 64974103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).