6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one

C6H6BrNO3 — CID 119098792

IUPAC6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one
SMILESNCc1cc(=O)c(O)c(Br)o1
InChIInChI=1S/C6H6BrNO3/c7-6-5(10)4(9)1-3(2-8)11-6/h1,10H,2,8H2
InChIKeyBELANKXHSLXOQI-UHFFFAOYSA-N
MW220.02 g/mol
LogP0.57
Rot. Bonds1

About 6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one

6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one (PubChem CID 119098792) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is 6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one
PubChem CID119098792
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Name6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one
SMILESNCc1cc(=O)c(O)c(Br)o1
InChIInChI=1S/C6H6BrNO3/c7-6-5(10)4(9)1-3(2-8)11-6/h1,10H,2,8H2
InChIKeyBELANKXHSLXOQI-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Kojic amine
CID 3841
2-[Amino(bromo)methyl]-5-hydroxypyran-4-one
CID 90672510
2-(aminomethyl)-3-hydroxy-4H-pyran-4-one
CID 55289664
2-(Aminomethyl)-5-hydroxypyran-4-one;hydrobromide
CID 24213131
(5-Hydroxy-4-oxopyran-2-yl)methylazanium bromide
CID 44712084

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one?
The IUPAC name of 6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one (CID 119098792) is 6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one?
The canonical SMILES for 6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one is NCc1cc(=O)c(O)c(Br)o1.
What is the InChIKey of 6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one?
The InChIKey is BELANKXHSLXOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c7-6-5(10)4(9)1-3(2-8)11-6/h1,10H,2,8H2.
What are the key properties of 6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one?
6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one has a molecular weight of 220.02 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-bromo-3-hydroxypyran-4-one is sourced from PubChem (CID 119098792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).