2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium

C13H13BrNO+ — CID 175795084

IUPAC2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
SMILESCOc1ccc(C[n+]2ccccc2Br)cc1
InChIInChI=1S/C13H13BrNO/c1-16-12-7-5-11(6-8-12)10-15-9-3-2-4-13(15)14/h2-9H,10H2,1H3/q+1
InChIKeyJZKRRBFQZBQGGV-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.79
Rot. Bonds3

About 2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium

2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium (PubChem CID 175795084) has the molecular formula C13H13BrNO+ and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
PubChem CID175795084
Molecular FormulaC13H13BrNO+
Molecular Weight279.16 g/mol
Exact Mass278.02
IUPAC Name2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
SMILESCOc1ccc(C[n+]2ccccc2Br)cc1
InChIInChI=1S/C13H13BrNO/c1-16-12-7-5-11(6-8-12)10-15-9-3-2-4-13(15)14/h2-9H,10H2,1H3/q+1
InChIKeyJZKRRBFQZBQGGV-UHFFFAOYSA-N
XLogP2.79
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 15766527
1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone
CID 134122097
1-[(4-methoxyphenyl)methyl]-2,4-diphenylpyridin-1-ium
CID 3839300
bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
1-benzyl-5-methoxy-2-methylpyridin-1-ium
CID 100989796
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
CID 501086
4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 20519245
3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride
CID 13434923

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
The IUPAC name of 2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium (CID 175795084) is 2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
The canonical SMILES for 2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium is COc1ccc(C[n+]2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
The InChIKey is JZKRRBFQZBQGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrNO/c1-16-12-7-5-11(6-8-12)10-15-9-3-2-4-13(15)14/h2-9H,10H2,1H3/q+1.
What are the key properties of 2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium?
2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium has a molecular weight of 279.16 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 175795084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).