2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide

C9H16BrNO — CID 114615976

IUPAC2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide
SMILESC=C(C)CNC(=O)C(Br)C(C)C
InChIInChI=1S/C9H16BrNO/c1-6(2)5-11-9(12)8(10)7(3)4/h7-8H,1,5H2,2-4H3,(H,11,12)
InChIKeyKSYGIRWUJVMLRI-UHFFFAOYSA-N
MW234.14 g/mol
LogP2.10
Rot. Bonds4

About 2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide

2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide (PubChem CID 114615976) has the molecular formula C9H16BrNO and a molecular weight of 234.14 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide
PubChem CID114615976
Molecular FormulaC9H16BrNO
Molecular Weight234.14 g/mol
Exact Mass233.04
IUPAC Name2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide
SMILESC=C(C)CNC(=O)C(Br)C(C)C
InChIInChI=1S/C9H16BrNO/c1-6(2)5-11-9(12)8(10)7(3)4/h7-8H,1,5H2,2-4H3,(H,11,12)
InChIKeyKSYGIRWUJVMLRI-UHFFFAOYSA-N
XLogP2.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide?
The IUPAC name of 2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide (CID 114615976) is 2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide is C=C(C)CNC(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide?
The InChIKey is KSYGIRWUJVMLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO/c1-6(2)5-11-9(12)8(10)7(3)4/h7-8H,1,5H2,2-4H3,(H,11,12).
What are the key properties of 2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide?
2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide has a molecular weight of 234.14 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(2-methylprop-2-enyl)butanamide is sourced from PubChem (CID 114615976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).