N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide

C9H16BrNO2 — CID 104701258

IUPACN-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide
SMILESCCN(CC(C)C(=O)CBr)C(C)=O
InChIInChI=1S/C9H16BrNO2/c1-4-11(8(3)12)6-7(2)9(13)5-10/h7H,4-6H2,1-3H3
InChIKeyXCVHDPAPJFBTHG-UHFFFAOYSA-N
MW250.14 g/mol
LogP1.45
Rot. Bonds5

About N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide

N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide (PubChem CID 104701258) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide
PubChem CID104701258
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC NameN-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide
SMILESCCN(CC(C)C(=O)CBr)C(C)=O
InChIInChI=1S/C9H16BrNO2/c1-4-11(8(3)12)6-7(2)9(13)5-10/h7H,4-6H2,1-3H3
InChIKeyXCVHDPAPJFBTHG-UHFFFAOYSA-N
XLogP1.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide?
The IUPAC name of N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide (CID 104701258) is N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide.
What is the SMILES notation for N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide?
The canonical SMILES for N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide is CCN(CC(C)C(=O)CBr)C(C)=O.
What is the InChIKey of N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide?
The InChIKey is XCVHDPAPJFBTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-4-11(8(3)12)6-7(2)9(13)5-10/h7H,4-6H2,1-3H3.
What are the key properties of N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide?
N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide has a molecular weight of 250.14 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methyl-3-oxobutyl)-N-ethylacetamide is sourced from PubChem (CID 104701258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).