(3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate

C14H12BrNO4 — CID 8975037

IUPAC(3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate
SMILESCOc1ccc(COC(=O)c2cccc[n+]2[O-])cc1Br
InChIInChI=1S/C14H12BrNO4/c1-19-13-6-5-10(8-11(13)15)9-20-14(17)12-4-2-3-7-16(12)18/h2-8H,9H2,1H3
InChIKeyWEVYVGHDOKGZNZ-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.45
Rot. Bonds4

About (3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate

(3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 8975037) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID8975037
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name(3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate
SMILESCOc1ccc(COC(=O)c2cccc[n+]2[O-])cc1Br
InChIInChI=1S/C14H12BrNO4/c1-19-13-6-5-10(8-11(13)15)9-20-14(17)12-4-2-3-7-16(12)18/h2-8H,9H2,1H3
InChIKeyWEVYVGHDOKGZNZ-UHFFFAOYSA-N
XLogP2.45
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 63045813

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of (3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate (CID 8975037) is (3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for (3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate is COc1ccc(COC(=O)c2cccc[n+]2[O-])cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is WEVYVGHDOKGZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-19-13-6-5-10(8-11(13)15)9-20-14(17)12-4-2-3-7-16(12)18/h2-8H,9H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate?
(3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 338.16 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)methyl 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 8975037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).