3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide

C10H12BrNO3 — CID 171869229

IUPAC3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide
SMILESNC(=O)C(O)C(O)c1ccccc1CBr
InChIInChI=1S/C10H12BrNO3/c11-5-6-3-1-2-4-7(6)8(13)9(14)10(12)15/h1-4,8-9,13-14H,5H2,(H2,12,15)
InChIKeySZHPFLXGTAESKH-UHFFFAOYSA-N
MW274.11 g/mol
LogP0.46
Rot. Bonds4

About 3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide

3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide (PubChem CID 171869229) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide
PubChem CID171869229
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide
SMILESNC(=O)C(O)C(O)c1ccccc1CBr
InChIInChI=1S/C10H12BrNO3/c11-5-6-3-1-2-4-7(6)8(13)9(14)10(12)15/h1-4,8-9,13-14H,5H2,(H2,12,15)
InChIKeySZHPFLXGTAESKH-UHFFFAOYSA-N
XLogP0.46
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide?
The IUPAC name of 3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide (CID 171869229) is 3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide.
What is the SMILES notation for 3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide?
The canonical SMILES for 3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide is NC(=O)C(O)C(O)c1ccccc1CBr.
What is the InChIKey of 3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide?
The InChIKey is SZHPFLXGTAESKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c11-5-6-3-1-2-4-7(6)8(13)9(14)10(12)15/h1-4,8-9,13-14H,5H2,(H2,12,15).
What are the key properties of 3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide?
3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide has a molecular weight of 274.11 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)phenyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 171869229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).