1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone

C14H13BrNO2+ — CID 134122097

IUPAC1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)[n+]2ccccc2Br)cc1
InChIInChI=1S/C14H13BrNO2/c1-18-12-7-5-11(6-8-12)10-14(17)16-9-3-2-4-13(16)15/h2-9H,10H2,1H3/q+1
InChIKeyGVXVVVPUDAGLKF-UHFFFAOYSA-N
MW307.17 g/mol
LogP2.63
Rot. Bonds3

About 1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone

1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone (PubChem CID 134122097) has the molecular formula C14H13BrNO2+ and a molecular weight of 307.17 g/mol. Its IUPAC name is 1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone
PubChem CID134122097
Molecular FormulaC14H13BrNO2+
Molecular Weight307.17 g/mol
Exact Mass306.01
IUPAC Name1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)[n+]2ccccc2Br)cc1
InChIInChI=1S/C14H13BrNO2/c1-18-12-7-5-11(6-8-12)10-14(17)16-9-3-2-4-13(16)15/h2-9H,10H2,1H3/q+1
InChIKeyGVXVVVPUDAGLKF-UHFFFAOYSA-N
XLogP2.63
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 175795084
1-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[2-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenoxy]phenyl]ethanone
CID 24844733
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
1-(2-aminophenyl)-2-(4-methoxyphenyl)ethanone
CID 15573867
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
(2-methoxyphenyl)methyl 2-(4-methoxyphenyl)acetate
CID 78760060
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-phenylurea
CID 968636
methyl 2-[2-(4-methoxyphenyl)acetyl]benzoate
CID 14946047
N-(2-tert-butylphenyl)-2-(4-methoxyphenyl)acetamide
CID 890877
1-(2-bromo-6-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 114268991

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone (CID 134122097) is 1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)[n+]2ccccc2Br)cc1.
What is the InChIKey of 1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone?
The InChIKey is GVXVVVPUDAGLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrNO2/c1-18-12-7-5-11(6-8-12)10-14(17)16-9-3-2-4-13(16)15/h2-9H,10H2,1H3/q+1.
What are the key properties of 1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone?
1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone has a molecular weight of 307.17 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 134122097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).