(E)-4-bromo-N-(2-methylpropyl)but-2-enamide

C8H14BrNO — CID 13477044

IUPAC(E)-4-bromo-N-(2-methylpropyl)but-2-enamide
SMILESCC(C)CNC(=O)/C=C/CBr
InChIInChI=1S/C8H14BrNO/c1-7(2)6-10-8(11)4-3-5-9/h3-4,7H,5-6H2,1-2H3,(H,10,11)/b4-3+
InChIKeyKJMZGQZAIQDEKS-ONEGZZNKSA-N
MW220.11 g/mol
LogP1.71
Rot. Bonds4

About (E)-4-bromo-N-(2-methylpropyl)but-2-enamide

(E)-4-bromo-N-(2-methylpropyl)but-2-enamide (PubChem CID 13477044) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is (E)-4-bromo-N-(2-methylpropyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-bromo-N-(2-methylpropyl)but-2-enamide
PubChem CID13477044
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name(E)-4-bromo-N-(2-methylpropyl)but-2-enamide
SMILESCC(C)CNC(=O)/C=C/CBr
InChIInChI=1S/C8H14BrNO/c1-7(2)6-10-8(11)4-3-5-9/h3-4,7H,5-6H2,1-2H3,(H,10,11)/b4-3+
InChIKeyKJMZGQZAIQDEKS-ONEGZZNKSA-N
XLogP1.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(2-methylpropyl)but-2-enamide?
The IUPAC name of (E)-4-bromo-N-(2-methylpropyl)but-2-enamide (CID 13477044) is (E)-4-bromo-N-(2-methylpropyl)but-2-enamide.
What is the SMILES notation for (E)-4-bromo-N-(2-methylpropyl)but-2-enamide?
The canonical SMILES for (E)-4-bromo-N-(2-methylpropyl)but-2-enamide is CC(C)CNC(=O)/C=C/CBr.
What is the InChIKey of (E)-4-bromo-N-(2-methylpropyl)but-2-enamide?
The InChIKey is KJMZGQZAIQDEKS-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-7(2)6-10-8(11)4-3-5-9/h3-4,7H,5-6H2,1-2H3,(H,10,11)/b4-3+.
What are the key properties of (E)-4-bromo-N-(2-methylpropyl)but-2-enamide?
(E)-4-bromo-N-(2-methylpropyl)but-2-enamide has a molecular weight of 220.11 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-N-(2-methylpropyl)but-2-enamide is sourced from PubChem (CID 13477044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).