5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide

C7H10BrNO3 — CID 90672506

IUPAC5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide
SMILESBr.CNCc1cc(=O)c(O)co1
InChIInChI=1S/C7H9NO3.BrH/c1-8-3-5-2-6(9)7(10)4-11-5;/h2,4,8,10H,3H2,1H3;1H
InChIKeyCTFSCSYHVGTLQG-UHFFFAOYSA-N
MW236.06 g/mol
LogP0.64
Rot. Bonds2

About 5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide

5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide (PubChem CID 90672506) has the molecular formula C7H10BrNO3 and a molecular weight of 236.06 g/mol. Its IUPAC name is 5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide.

Molecular Properties

Compound Name5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide
PubChem CID90672506
Molecular FormulaC7H10BrNO3
Molecular Weight236.06 g/mol
Exact Mass234.98
IUPAC Name5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide
SMILESBr.CNCc1cc(=O)c(O)co1
InChIInChI=1S/C7H9NO3.BrH/c1-8-3-5-2-6(9)7(10)4-11-5;/h2,4,8,10H,3H2,1H3;1H
InChIKeyCTFSCSYHVGTLQG-UHFFFAOYSA-N
XLogP0.64
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide?
The IUPAC name of 5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide (CID 90672506) is 5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide.
What is the SMILES notation for 5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide?
The canonical SMILES for 5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide is Br.CNCc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide?
The InChIKey is CTFSCSYHVGTLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.BrH/c1-8-3-5-2-6(9)7(10)4-11-5;/h2,4,8,10H,3H2,1H3;1H.
What are the key properties of 5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide?
5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide has a molecular weight of 236.06 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(methylaminomethyl)pyran-4-one;hydrobromide is sourced from PubChem (CID 90672506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).