4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol

C14H13BrNO+ — CID 5008754

IUPAC4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
SMILESC[n+]1ccccc1C=Cc1cc(Br)ccc1O
InChIInChI=1S/C14H12BrNO/c1-16-9-3-2-4-13(16)7-5-11-10-12(15)6-8-14(11)17/h2-10H,1H3/p+1
InChIKeyHINRDSPDQNCUCP-UHFFFAOYSA-O
MW291.17 g/mol
LogP3.15
Rot. Bonds2

About 4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol

4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol (PubChem CID 5008754) has the molecular formula C14H13BrNO+ and a molecular weight of 291.17 g/mol. Its IUPAC name is 4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
PubChem CID5008754
Molecular FormulaC14H13BrNO+
Molecular Weight291.17 g/mol
Exact Mass290.02
IUPAC Name4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
SMILESC[n+]1ccccc1C=Cc1cc(Br)ccc1O
InChIInChI=1S/C14H12BrNO/c1-16-9-3-2-4-13(16)7-5-11-10-12(15)6-8-14(11)17/h2-10H,1H3/p+1
InChIKeyHINRDSPDQNCUCP-UHFFFAOYSA-O
XLogP3.15
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol?
The IUPAC name of 4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol (CID 5008754) is 4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol.
What is the SMILES notation for 4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol?
The canonical SMILES for 4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol is C[n+]1ccccc1C=Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol?
The InChIKey is HINRDSPDQNCUCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12BrNO/c1-16-9-3-2-4-13(16)7-5-11-10-12(15)6-8-14(11)17/h2-10H,1H3/p+1.
What are the key properties of 4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol?
4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol has a molecular weight of 291.17 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol is sourced from PubChem (CID 5008754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).