4-bromo-N-methoxybutanamide

C5H10BrNO2 — CID 90074181

IUPAC4-bromo-N-methoxybutanamide
SMILESCONC(=O)CCCBr
InChIInChI=1S/C5H10BrNO2/c1-9-7-5(8)3-2-4-6/h2-4H2,1H3,(H,7,8)
InChIKeyCDWURVZYPSBGKJ-UHFFFAOYSA-N
MW196.04 g/mol
LogP0.84
Rot. Bonds4

About 4-bromo-N-methoxybutanamide

4-bromo-N-methoxybutanamide (PubChem CID 90074181) has the molecular formula C5H10BrNO2 and a molecular weight of 196.04 g/mol. Its IUPAC name is 4-bromo-N-methoxybutanamide.

Molecular Properties

Compound Name4-bromo-N-methoxybutanamide
PubChem CID90074181
Molecular FormulaC5H10BrNO2
Molecular Weight196.04 g/mol
Exact Mass194.99
IUPAC Name4-bromo-N-methoxybutanamide
SMILESCONC(=O)CCCBr
InChIInChI=1S/C5H10BrNO2/c1-9-7-5(8)3-2-4-6/h2-4H2,1H3,(H,7,8)
InChIKeyCDWURVZYPSBGKJ-UHFFFAOYSA-N
XLogP0.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 4-bromo-N-methoxybutanamide?
The IUPAC name of 4-bromo-N-methoxybutanamide (CID 90074181) is 4-bromo-N-methoxybutanamide.
What is the SMILES notation for 4-bromo-N-methoxybutanamide?
The canonical SMILES for 4-bromo-N-methoxybutanamide is CONC(=O)CCCBr.
What is the InChIKey of 4-bromo-N-methoxybutanamide?
The InChIKey is CDWURVZYPSBGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO2/c1-9-7-5(8)3-2-4-6/h2-4H2,1H3,(H,7,8).
What are the key properties of 4-bromo-N-methoxybutanamide?
4-bromo-N-methoxybutanamide has a molecular weight of 196.04 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methoxybutanamide is sourced from PubChem (CID 90074181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).