4-bromo-N-methyl-N-prop-2-enoylbutanamide

C8H12BrNO2 — CID 19419942

IUPAC4-bromo-N-methyl-N-prop-2-enoylbutanamide
SMILESC=CC(=O)N(C)C(=O)CCCBr
InChIInChI=1S/C8H12BrNO2/c1-3-7(11)10(2)8(12)5-4-6-9/h3H,1,4-6H2,2H3
InChIKeyZKUUEWUYTCUQJQ-UHFFFAOYSA-N
MW234.09 g/mol
LogP1.33
Rot. Bonds4

About 4-bromo-N-methyl-N-prop-2-enoylbutanamide

4-bromo-N-methyl-N-prop-2-enoylbutanamide (PubChem CID 19419942) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-prop-2-enoylbutanamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-prop-2-enoylbutanamide
PubChem CID19419942
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name4-bromo-N-methyl-N-prop-2-enoylbutanamide
SMILESC=CC(=O)N(C)C(=O)CCCBr
InChIInChI=1S/C8H12BrNO2/c1-3-7(11)10(2)8(12)5-4-6-9/h3H,1,4-6H2,2H3
InChIKeyZKUUEWUYTCUQJQ-UHFFFAOYSA-N
XLogP1.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-bromo-N-methyl-N-prop-2-enoylbutanamide?
The IUPAC name of 4-bromo-N-methyl-N-prop-2-enoylbutanamide (CID 19419942) is 4-bromo-N-methyl-N-prop-2-enoylbutanamide.
What is the SMILES notation for 4-bromo-N-methyl-N-prop-2-enoylbutanamide?
The canonical SMILES for 4-bromo-N-methyl-N-prop-2-enoylbutanamide is C=CC(=O)N(C)C(=O)CCCBr.
What is the InChIKey of 4-bromo-N-methyl-N-prop-2-enoylbutanamide?
The InChIKey is ZKUUEWUYTCUQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO2/c1-3-7(11)10(2)8(12)5-4-6-9/h3H,1,4-6H2,2H3.
What are the key properties of 4-bromo-N-methyl-N-prop-2-enoylbutanamide?
4-bromo-N-methyl-N-prop-2-enoylbutanamide has a molecular weight of 234.09 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-prop-2-enoylbutanamide is sourced from PubChem (CID 19419942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).