4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide

C12H12BrNO2 — CID 13417358

IUPAC4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide
SMILESC[n+]1ccc(-c2ccc(O)c(O)c2)cc1.[Br-]
InChIInChI=1S/C12H11NO2.BrH/c1-13-6-4-9(5-7-13)10-2-3-11(14)12(15)8-10;/h2-8,15H,1H3;1H
InChIKeyHNXYGSAIPVHBOW-UHFFFAOYSA-N
MW282.14 g/mol
LogP-1.41
Rot. Bonds1

About 4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide

4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide (PubChem CID 13417358) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide.

Molecular Properties

Compound Name4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide
PubChem CID13417358
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide
SMILESC[n+]1ccc(-c2ccc(O)c(O)c2)cc1.[Br-]
InChIInChI=1S/C12H11NO2.BrH/c1-13-6-4-9(5-7-13)10-2-3-11(14)12(15)8-10;/h2-8,15H,1H3;1H
InChIKeyHNXYGSAIPVHBOW-UHFFFAOYSA-N
XLogP-1.41
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide?
The IUPAC name of 4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide (CID 13417358) is 4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide.
What is the SMILES notation for 4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide?
The canonical SMILES for 4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide is C[n+]1ccc(-c2ccc(O)c(O)c2)cc1.[Br-].
What is the InChIKey of 4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide?
The InChIKey is HNXYGSAIPVHBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.BrH/c1-13-6-4-9(5-7-13)10-2-3-11(14)12(15)8-10;/h2-8,15H,1H3;1H.
What are the key properties of 4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide?
4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide has a molecular weight of 282.14 g/mol, XLogP of -1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyridin-1-ium-4-yl)benzene-1,2-diol bromide is sourced from PubChem (CID 13417358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).