(E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide

C7H10BrNO2 — CID 170592880

IUPAC(E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide
SMILESCN(CC=O)C(=O)/C=C/CBr
InChIInChI=1S/C7H10BrNO2/c1-9(5-6-10)7(11)3-2-4-8/h2-3,6H,4-5H2,1H3/b3-2+
InChIKeyAVDMUHYBDAEDEU-NSCUHMNNSA-N
MW220.07 g/mol
LogP0.59
Rot. Bonds4

About (E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide

(E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide (PubChem CID 170592880) has the molecular formula C7H10BrNO2 and a molecular weight of 220.07 g/mol. Its IUPAC name is (E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide
PubChem CID170592880
Molecular FormulaC7H10BrNO2
Molecular Weight220.07 g/mol
Exact Mass218.99
IUPAC Name(E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide
SMILESCN(CC=O)C(=O)/C=C/CBr
InChIInChI=1S/C7H10BrNO2/c1-9(5-6-10)7(11)3-2-4-8/h2-3,6H,4-5H2,1H3/b3-2+
InChIKeyAVDMUHYBDAEDEU-NSCUHMNNSA-N
XLogP0.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide?
The IUPAC name of (E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide (CID 170592880) is (E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide.
What is the SMILES notation for (E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide?
The canonical SMILES for (E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide is CN(CC=O)C(=O)/C=C/CBr.
What is the InChIKey of (E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide?
The InChIKey is AVDMUHYBDAEDEU-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10BrNO2/c1-9(5-6-10)7(11)3-2-4-8/h2-3,6H,4-5H2,1H3/b3-2+.
What are the key properties of (E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide?
(E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide has a molecular weight of 220.07 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide is sourced from PubChem (CID 170592880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).