3-bromo-N-methylpropanamide

C4H8BrNO — CID 23033748

IUPAC3-bromo-N-methylpropanamide
SMILESCNC(=O)CCBr
InChIInChI=1S/C4H8BrNO/c1-6-4(7)2-3-5/h2-3H2,1H3,(H,6,7)
InChIKeyBPPLGDWGAYFCBR-UHFFFAOYSA-N
MW166.02 g/mol
LogP0.52
Rot. Bonds2

About 3-bromo-N-methylpropanamide

3-bromo-N-methylpropanamide (PubChem CID 23033748) has the molecular formula C4H8BrNO and a molecular weight of 166.02 g/mol. Its IUPAC name is 3-bromo-N-methylpropanamide.

Molecular Properties

Compound Name3-bromo-N-methylpropanamide
PubChem CID23033748
Molecular FormulaC4H8BrNO
Molecular Weight166.02 g/mol
Exact Mass164.98
IUPAC Name3-bromo-N-methylpropanamide
SMILESCNC(=O)CCBr
InChIInChI=1S/C4H8BrNO/c1-6-4(7)2-3-5/h2-3H2,1H3,(H,6,7)
InChIKeyBPPLGDWGAYFCBR-UHFFFAOYSA-N
XLogP0.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.02
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-methylpentanamide
CID 19971018
N,N'-dimethylheptanediamide
CID 15166696
N-methyl-3-sulfanylpropanamide
CID 642906
4-hydroxy-N,4-dimethylpentanamide
CID 131039941
ethane;3-methoxy-N-methylpropanamide
CID 178014406
ethane;N-methyl-3-methylsulfanylpropanamide
CID 143646682
3-bromo-N-methylsulfonylpropanamide
CID 22045909
4-amino-N,N',4-trimethylheptanediamide
CID 90077858
3-bromo-N-propylpropanamide
CID 12680973
ethane;N-methyltetradecanamide
CID 153349961
ethane;(E)-N-methylhex-4-enamide
CID 178010594
3-(2,2-difluorocyclopropyl)-N-methylpropanamide
CID 175397167

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methylpropanamide?
The IUPAC name of 3-bromo-N-methylpropanamide (CID 23033748) is 3-bromo-N-methylpropanamide.
What is the SMILES notation for 3-bromo-N-methylpropanamide?
The canonical SMILES for 3-bromo-N-methylpropanamide is CNC(=O)CCBr.
What is the InChIKey of 3-bromo-N-methylpropanamide?
The InChIKey is BPPLGDWGAYFCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO/c1-6-4(7)2-3-5/h2-3H2,1H3,(H,6,7).
What are the key properties of 3-bromo-N-methylpropanamide?
3-bromo-N-methylpropanamide has a molecular weight of 166.02 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methylpropanamide is sourced from PubChem (CID 23033748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).