2-bromo-N-(3-oxobutyl)acetamide

C6H10BrNO2 — CID 58311881

IUPAC2-bromo-N-(3-oxobutyl)acetamide
SMILESCC(=O)CCNC(=O)CBr
InChIInChI=1S/C6H10BrNO2/c1-5(9)2-3-8-6(10)4-7/h2-4H2,1H3,(H,8,10)
InChIKeyKYJYCERIYAQLMV-UHFFFAOYSA-N
MW208.05 g/mol
LogP0.48
Rot. Bonds4

About 2-bromo-N-(3-oxobutyl)acetamide

2-bromo-N-(3-oxobutyl)acetamide (PubChem CID 58311881) has the molecular formula C6H10BrNO2 and a molecular weight of 208.05 g/mol. Its IUPAC name is 2-bromo-N-(3-oxobutyl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(3-oxobutyl)acetamide
PubChem CID58311881
Molecular FormulaC6H10BrNO2
Molecular Weight208.05 g/mol
Exact Mass206.99
IUPAC Name2-bromo-N-(3-oxobutyl)acetamide
SMILESCC(=O)CCNC(=O)CBr
InChIInChI=1S/C6H10BrNO2/c1-5(9)2-3-8-6(10)4-7/h2-4H2,1H3,(H,8,10)
InChIKeyKYJYCERIYAQLMV-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'}

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Related Compounds

3-oxo-N-(3-oxobutyl)butanamide
CID 159841934
2-bromo-N-(2-oxopropyl)acetamide
CID 21339518
2-bromo-N-(3-iminopentyl)acetamide
CID 123196370
3-ethoxy-N-(3-oxobutyl)propanamide;vanadium
CID 171817114
3-[(2-methylsulfanylacetyl)amino]-N-(3-oxobutyl)propanamide
CID 167491105
6-methoxy-5-oxo-N-(3-oxobutyl)hexanamide
CID 59567342
N-(2-bromoethyl)-3-oxobutanamide
CID 21454933
ethane;N-[2-(methylamino)ethyl]-4-oxopentanamide
CID 145117047
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
6-[(2-bromoacetyl)amino]-N-[2-(methylamino)-2-oxoethyl]hexanamide
CID 134550363
2-[(2-methylsulfanylacetyl)amino]-N-(3-oxobutyl)acetamide
CID 170359661
ethane;4-oxo-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]pentanamide
CID 145408337

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-oxobutyl)acetamide?
The IUPAC name of 2-bromo-N-(3-oxobutyl)acetamide (CID 58311881) is 2-bromo-N-(3-oxobutyl)acetamide.
What is the SMILES notation for 2-bromo-N-(3-oxobutyl)acetamide?
The canonical SMILES for 2-bromo-N-(3-oxobutyl)acetamide is CC(=O)CCNC(=O)CBr.
What is the InChIKey of 2-bromo-N-(3-oxobutyl)acetamide?
The InChIKey is KYJYCERIYAQLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO2/c1-5(9)2-3-8-6(10)4-7/h2-4H2,1H3,(H,8,10).
What are the key properties of 2-bromo-N-(3-oxobutyl)acetamide?
2-bromo-N-(3-oxobutyl)acetamide 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 2-bromo-N-(3-oxobutyl)acetamide is sourced from PubChem (CID 58311881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).