(5-hydroxy-4-oxopyran-2-yl)methylazanium bromide

C6H8BrNO3 — CID 44712084

IUPAC(5-hydroxy-4-oxopyran-2-yl)methylazanium bromide
SMILES[Br-].[NH3+]Cc1cc(=O)c(O)co1
InChIInChI=1S/C6H7NO3.BrH/c7-2-4-1-5(8)6(9)3-10-4;/h1,3,9H,2,7H2;1H
InChIKeyQRWNRRABPVFVCX-UHFFFAOYSA-N
MW222.04 g/mol
LogP-3.91
Rot. Bonds1

About (5-hydroxy-4-oxopyran-2-yl)methylazanium bromide

(5-hydroxy-4-oxopyran-2-yl)methylazanium bromide (PubChem CID 44712084) has the molecular formula C6H8BrNO3 and a molecular weight of 222.04 g/mol. Its IUPAC name is (5-hydroxy-4-oxopyran-2-yl)methylazanium bromide.

Molecular Properties

Compound Name(5-hydroxy-4-oxopyran-2-yl)methylazanium bromide
PubChem CID44712084
Molecular FormulaC6H8BrNO3
Molecular Weight222.04 g/mol
Exact Mass220.97
IUPAC Name(5-hydroxy-4-oxopyran-2-yl)methylazanium bromide
SMILES[Br-].[NH3+]Cc1cc(=O)c(O)co1
InChIInChI=1S/C6H7NO3.BrH/c7-2-4-1-5(8)6(9)3-10-4;/h1,3,9H,2,7H2;1H
InChIKeyQRWNRRABPVFVCX-UHFFFAOYSA-N
XLogP-3.91
TPSA78.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 5-3.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methylazanium bromide?
The IUPAC name of (5-hydroxy-4-oxopyran-2-yl)methylazanium bromide (CID 44712084) is (5-hydroxy-4-oxopyran-2-yl)methylazanium bromide.
What is the SMILES notation for (5-hydroxy-4-oxopyran-2-yl)methylazanium bromide?
The canonical SMILES for (5-hydroxy-4-oxopyran-2-yl)methylazanium bromide is [Br-].[NH3+]Cc1cc(=O)c(O)co1.
What is the InChIKey of (5-hydroxy-4-oxopyran-2-yl)methylazanium bromide?
The InChIKey is QRWNRRABPVFVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3.BrH/c7-2-4-1-5(8)6(9)3-10-4;/h1,3,9H,2,7H2;1H.
What are the key properties of (5-hydroxy-4-oxopyran-2-yl)methylazanium bromide?
(5-hydroxy-4-oxopyran-2-yl)methylazanium bromide has a molecular weight of 222.04 g/mol, XLogP of -3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-4-oxopyran-2-yl)methylazanium bromide is sourced from PubChem (CID 44712084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).