2-[amino(bromo)methyl]-5-hydroxypyran-4-one

C6H6BrNO3 — CID 90672510

IUPAC2-[amino(bromo)methyl]-5-hydroxypyran-4-one
SMILESNC(Br)c1cc(=O)c(O)co1
InChIInChI=1S/C6H6BrNO3/c7-6(8)5-1-3(9)4(10)2-11-5/h1-2,6,10H,8H2
InChIKeyWFNSFFWONFBNHK-UHFFFAOYSA-N
MW220.02 g/mol
LogP0.70
Rot. Bonds1

About 2-[amino(bromo)methyl]-5-hydroxypyran-4-one

2-[amino(bromo)methyl]-5-hydroxypyran-4-one (PubChem CID 90672510) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is 2-[amino(bromo)methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[amino(bromo)methyl]-5-hydroxypyran-4-one
PubChem CID90672510
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Name2-[amino(bromo)methyl]-5-hydroxypyran-4-one
SMILESNC(Br)c1cc(=O)c(O)co1
InChIInChI=1S/C6H6BrNO3/c7-6(8)5-1-3(9)4(10)2-11-5/h1-2,6,10H,8H2
InChIKeyWFNSFFWONFBNHK-UHFFFAOYSA-N
XLogP0.70
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[amino(bromo)methyl]-5-hydroxypyran-4-one 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-[amino(bromo)methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[amino(bromo)methyl]-5-hydroxypyran-4-one (CID 90672510) is 2-[amino(bromo)methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[amino(bromo)methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[amino(bromo)methyl]-5-hydroxypyran-4-one is NC(Br)c1cc(=O)c(O)co1.
What is the InChIKey of 2-[amino(bromo)methyl]-5-hydroxypyran-4-one?
The InChIKey is WFNSFFWONFBNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c7-6(8)5-1-3(9)4(10)2-11-5/h1-2,6,10H,8H2.
What are the key properties of 2-[amino(bromo)methyl]-5-hydroxypyran-4-one?
2-[amino(bromo)methyl]-5-hydroxypyran-4-one has a molecular weight of 220.02 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(bromo)methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 90672510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).