N-(2-bromoethyl)-3-oxobutanamide

C6H10BrNO2 — CID 21454933

IUPACN-(2-bromoethyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCBr
InChIInChI=1S/C6H10BrNO2/c1-5(9)4-6(10)8-3-2-7/h2-4H2,1H3,(H,8,10)
InChIKeyIWKJAXQYYBHLLO-UHFFFAOYSA-N
MW208.05 g/mol
LogP0.48
Rot. Bonds4

About N-(2-bromoethyl)-3-oxobutanamide

N-(2-bromoethyl)-3-oxobutanamide (PubChem CID 21454933) has the molecular formula C6H10BrNO2 and a molecular weight of 208.05 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-oxobutanamide
PubChem CID21454933
Molecular FormulaC6H10BrNO2
Molecular Weight208.05 g/mol
Exact Mass206.99
IUPAC NameN-(2-bromoethyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCBr
InChIInChI=1S/C6H10BrNO2/c1-5(9)4-6(10)8-3-2-7/h2-4H2,1H3,(H,8,10)
InChIKeyIWKJAXQYYBHLLO-UHFFFAOYSA-N
XLogP0.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.05
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-N-(3-oxobutyl)butanamide
CID 159841934
N-(2-chloroethyl)-3-oxobutanamide
CID 3015258
N-(2-aminoethyl)-3-oxobutanamide
CID 3020471
N-(2-bromoethyl)-2-chloroacetamide
CID 71407386
N-butyl-3-oxobutanamide
CID 5161533
N-(2-bromoethyl)pentanamide
CID 43133425
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
N-[2-(2-acetamidoethoxy)ethyl]-3-oxobutanamide
CID 91082226
N-[3-(ethylamino)propyl]-3-oxobutanamide
CID 170655625
3-oxo-N-(2-sulfamoylethyl)butanamide
CID 60933288
2-bromo-N-(3-oxobutyl)acetamide
CID 58311881
ethane;tris(pentane-2,4-dione)
CID 158826280

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-oxobutanamide?
The IUPAC name of N-(2-bromoethyl)-3-oxobutanamide (CID 21454933) is N-(2-bromoethyl)-3-oxobutanamide.
What is the SMILES notation for N-(2-bromoethyl)-3-oxobutanamide?
The canonical SMILES for N-(2-bromoethyl)-3-oxobutanamide is CC(=O)CC(=O)NCCBr.
What is the InChIKey of N-(2-bromoethyl)-3-oxobutanamide?
The InChIKey is IWKJAXQYYBHLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO2/c1-5(9)4-6(10)8-3-2-7/h2-4H2,1H3,(H,8,10).
What are the key properties of N-(2-bromoethyl)-3-oxobutanamide?
N-(2-bromoethyl)-3-oxobutanamide has a molecular weight of 208.05 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-oxobutanamide is sourced from PubChem (CID 21454933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).