(3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate

C14H12BrNO4 — CID 169175239

IUPAC(3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate
SMILESCOc1ccc(COOC(=O)c2ccccn2)cc1Br
InChIInChI=1S/C14H12BrNO4/c1-18-13-6-5-10(8-11(13)15)9-19-20-14(17)12-4-2-3-7-16-12/h2-8H,9H2,1H3
InChIKeySORHXEFMONVEJW-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.14
Rot. Bonds5

About (3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate

(3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate (PubChem CID 169175239) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate
PubChem CID169175239
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name(3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate
SMILESCOc1ccc(COOC(=O)c2ccccn2)cc1Br
InChIInChI=1S/C14H12BrNO4/c1-18-13-6-5-10(8-11(13)15)9-19-20-14(17)12-4-2-3-7-16-12/h2-8H,9H2,1H3
InChIKeySORHXEFMONVEJW-UHFFFAOYSA-N
XLogP3.14
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2-bromophenyl) pyridine-2-carboxylate
CID 158339017
1-(3-bromo-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 29223796
3-(3,4-dimethoxyphenyl)-1-pyridin-2-ylpropan-1-one
CID 82185238
methyl 4-[(3-bromo-4-methoxyphenyl)methoxy]benzoate
CID 60673471
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
2-bromo-4-[(2,6-dimethoxyphenoxy)methyl]-1-methoxybenzene
CID 60673478
(3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate
CID 8975037
3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
CID 45286749
(1R)-1-[2-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanol
CID 63364819
3-[(3-bromo-4-methoxyphenyl)methoxy]-6-methylpyridine-2-carboxylic acid
CID 79156646
7-[(3-bromo-4-methoxyphenyl)methoxy]quinoline
CID 107314495
2-bromo-4-[[2-(chloromethyl)phenoxy]methyl]-1-methoxybenzene
CID 63535495

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate?
The IUPAC name of (3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate (CID 169175239) is (3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate?
The canonical SMILES for (3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate is COc1ccc(COOC(=O)c2ccccn2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate?
The InChIKey is SORHXEFMONVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-18-13-6-5-10(8-11(13)15)9-19-20-14(17)12-4-2-3-7-16-12/h2-8H,9H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate?
(3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate has a molecular weight of 338.16 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)methyl pyridine-2-carboperoxoate is sourced from PubChem (CID 169175239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).