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

C7H10BrNO3 — CID 14876279

IUPAC(5-methoxy-4-oxopyran-2-yl)methylazanium bromide
SMILESCOc1coc(C[NH3+])cc1=O.[Br-]
InChIInChI=1S/C7H9NO3.BrH/c1-10-7-4-11-5(3-8)2-6(7)9;/h2,4H,3,8H2,1H3;1H
InChIKeyBNIMZDZXWYKKPG-UHFFFAOYSA-N
MW236.06 g/mol
LogP-3.61
Rot. Bonds2

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

(5-methoxy-4-oxopyran-2-yl)methylazanium bromide (PubChem CID 14876279) has the molecular formula C7H10BrNO3 and a molecular weight of 236.06 g/mol. Its IUPAC name is (5-methoxy-4-oxopyran-2-yl)methylazanium bromide.

Molecular Properties

Compound Name(5-methoxy-4-oxopyran-2-yl)methylazanium bromide
PubChem CID14876279
Molecular FormulaC7H10BrNO3
Molecular Weight236.06 g/mol
Exact Mass234.98
IUPAC Name(5-methoxy-4-oxopyran-2-yl)methylazanium bromide
SMILESCOc1coc(C[NH3+])cc1=O.[Br-]
InChIInChI=1S/C7H9NO3.BrH/c1-10-7-4-11-5(3-8)2-6(7)9;/h2,4H,3,8H2,1H3;1H
InChIKeyBNIMZDZXWYKKPG-UHFFFAOYSA-N
XLogP-3.61
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 5-3.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4-oxopyran-2-yl)methylazanium bromide?
The IUPAC name of (5-methoxy-4-oxopyran-2-yl)methylazanium bromide (CID 14876279) is (5-methoxy-4-oxopyran-2-yl)methylazanium bromide.
What is the SMILES notation for (5-methoxy-4-oxopyran-2-yl)methylazanium bromide?
The canonical SMILES for (5-methoxy-4-oxopyran-2-yl)methylazanium bromide is COc1coc(C[NH3+])cc1=O.[Br-].
What is the InChIKey of (5-methoxy-4-oxopyran-2-yl)methylazanium bromide?
The InChIKey is BNIMZDZXWYKKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.BrH/c1-10-7-4-11-5(3-8)2-6(7)9;/h2,4H,3,8H2,1H3;1H.
What are the key properties of (5-methoxy-4-oxopyran-2-yl)methylazanium bromide?
(5-methoxy-4-oxopyran-2-yl)methylazanium bromide has a molecular weight of 236.06 g/mol, XLogP of -3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4-oxopyran-2-yl)methylazanium bromide is sourced from PubChem (CID 14876279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).