N-bromo-N-methyl-4-oxobutanamide

C5H8BrNO2 — CID 126710455

IUPACN-bromo-N-methyl-4-oxobutanamide
SMILESCN(Br)C(=O)CCC=O
InChIInChI=1S/C5H8BrNO2/c1-7(6)5(9)3-2-4-8/h4H,2-3H2,1H3
InChIKeyIOABCPHDEIHVHB-UHFFFAOYSA-N
MW194.03 g/mol
LogP0.73
Rot. Bonds3

About N-bromo-N-methyl-4-oxobutanamide

N-bromo-N-methyl-4-oxobutanamide (PubChem CID 126710455) has the molecular formula C5H8BrNO2 and a molecular weight of 194.03 g/mol. Its IUPAC name is N-bromo-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-bromo-N-methyl-4-oxobutanamide
PubChem CID126710455
Molecular FormulaC5H8BrNO2
Molecular Weight194.03 g/mol
Exact Mass192.97
IUPAC NameN-bromo-N-methyl-4-oxobutanamide
SMILESCN(Br)C(=O)CCC=O
InChIInChI=1S/C5H8BrNO2/c1-7(6)5(9)3-2-4-8/h4H,2-3H2,1H3
InChIKeyIOABCPHDEIHVHB-UHFFFAOYSA-N
XLogP0.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.03
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-oxobutanamide
CID 22028205
N-methoxy-N-methyl-4-oxobutanamide
CID 16043543
N,N,3-trimethyl-4-oxobutanamide
CID 21339223
N-hydroxy-N-methyl-4-oxobutanamide
CID 53707816
N-ethyl-N-methyl-4-oxobutanamide
CID 53819925
N-acetyl-N-methyl-4-oxobutanamide
CID 126595828
N-methyl-4-oxo-N-propoxybutanamide
CID 130192100
N-ethoxy-N-methyl-4-oxobutanamide
CID 130192260
N,N,2-trimethyl-4-oxobutanamide
CID 142195857
N,N-dimethyl-4-oxobutanamide;ethane
CID 142238000
N-chloro-N-methyl-4-oxobutanamide
CID 143696835
ethane;N-hydroxy-N-methyl-4-oxobutanamide
CID 143767393

Frequently Asked Questions

What is the IUPAC name of N-bromo-N-methyl-4-oxobutanamide?
The IUPAC name of N-bromo-N-methyl-4-oxobutanamide (CID 126710455) is N-bromo-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-bromo-N-methyl-4-oxobutanamide?
The canonical SMILES for N-bromo-N-methyl-4-oxobutanamide is CN(Br)C(=O)CCC=O.
What is the InChIKey of N-bromo-N-methyl-4-oxobutanamide?
The InChIKey is IOABCPHDEIHVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO2/c1-7(6)5(9)3-2-4-8/h4H,2-3H2,1H3.
What are the key properties of N-bromo-N-methyl-4-oxobutanamide?
N-bromo-N-methyl-4-oxobutanamide has a molecular weight of 194.03 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-methyl-4-oxobutanamide is sourced from PubChem (CID 126710455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).