3,3-dibromo-3-hydroxypropanamide

C3H5Br2NO2 — CID 174562578

IUPAC3,3-dibromo-3-hydroxypropanamide
SMILESNC(=O)CC(O)(Br)Br
InChIInChI=1S/C3H5Br2NO2/c4-3(5,8)1-2(6)7/h8H,1H2,(H2,6,7)
InChIKeyBBJXTAVDDXIUPC-UHFFFAOYSA-N
MW246.89 g/mol
LogP0.30
Rot. Bonds2

About 3,3-dibromo-3-hydroxypropanamide

3,3-dibromo-3-hydroxypropanamide (PubChem CID 174562578) has the molecular formula C3H5Br2NO2 and a molecular weight of 246.89 g/mol. Its IUPAC name is 3,3-dibromo-3-hydroxypropanamide.

Molecular Properties

Compound Name3,3-dibromo-3-hydroxypropanamide
PubChem CID174562578
Molecular FormulaC3H5Br2NO2
Molecular Weight246.89 g/mol
Exact Mass244.87
IUPAC Name3,3-dibromo-3-hydroxypropanamide
SMILESNC(=O)CC(O)(Br)Br
InChIInChI=1S/C3H5Br2NO2/c4-3(5,8)1-2(6)7/h8H,1H2,(H2,6,7)
InChIKeyBBJXTAVDDXIUPC-UHFFFAOYSA-N
XLogP0.30
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.89
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dibromo-3-hydroxypropanamide 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 3,3-dibromo-3-hydroxypropanamide?
The IUPAC name of 3,3-dibromo-3-hydroxypropanamide (CID 174562578) is 3,3-dibromo-3-hydroxypropanamide.
What is the SMILES notation for 3,3-dibromo-3-hydroxypropanamide?
The canonical SMILES for 3,3-dibromo-3-hydroxypropanamide is NC(=O)CC(O)(Br)Br.
What is the InChIKey of 3,3-dibromo-3-hydroxypropanamide?
The InChIKey is BBJXTAVDDXIUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Br2NO2/c4-3(5,8)1-2(6)7/h8H,1H2,(H2,6,7).
What are the key properties of 3,3-dibromo-3-hydroxypropanamide?
3,3-dibromo-3-hydroxypropanamide has a molecular weight of 246.89 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-3-hydroxypropanamide is sourced from PubChem (CID 174562578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).