2-bromo-N-(oxolan-3-ylmethyl)butanamide

C9H16BrNO2 — CID 62856744

IUPAC2-bromo-N-(oxolan-3-ylmethyl)butanamide
SMILESCCC(Br)C(=O)NCC1CCOC1
InChIInChI=1S/C9H16BrNO2/c1-2-8(10)9(12)11-5-7-3-4-13-6-7/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyZOIPCAALYNTDHK-UHFFFAOYSA-N
MW250.14 g/mol
LogP1.31
Rot. Bonds4

About 2-bromo-N-(oxolan-3-ylmethyl)butanamide

2-bromo-N-(oxolan-3-ylmethyl)butanamide (PubChem CID 62856744) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-bromo-N-(oxolan-3-ylmethyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(oxolan-3-ylmethyl)butanamide
PubChem CID62856744
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name2-bromo-N-(oxolan-3-ylmethyl)butanamide
SMILESCCC(Br)C(=O)NCC1CCOC1
InChIInChI=1S/C9H16BrNO2/c1-2-8(10)9(12)11-5-7-3-4-13-6-7/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyZOIPCAALYNTDHK-UHFFFAOYSA-N
XLogP1.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(oxolan-3-ylmethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(oxolan-3-ylmethyl)butanamide?
The IUPAC name of 2-bromo-N-(oxolan-3-ylmethyl)butanamide (CID 62856744) is 2-bromo-N-(oxolan-3-ylmethyl)butanamide.
What is the SMILES notation for 2-bromo-N-(oxolan-3-ylmethyl)butanamide?
The canonical SMILES for 2-bromo-N-(oxolan-3-ylmethyl)butanamide is CCC(Br)C(=O)NCC1CCOC1.
What is the InChIKey of 2-bromo-N-(oxolan-3-ylmethyl)butanamide?
The InChIKey is ZOIPCAALYNTDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-2-8(10)9(12)11-5-7-3-4-13-6-7/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-bromo-N-(oxolan-3-ylmethyl)butanamide?
2-bromo-N-(oxolan-3-ylmethyl)butanamide has a molecular weight of 250.14 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(oxolan-3-ylmethyl)butanamide is sourced from PubChem (CID 62856744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).