[2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate

C15H12BrNO3 — CID 2139762

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(Br)cn2)cc1
InChIInChI=1S/C15H12BrNO3/c1-10-2-4-11(5-3-10)14(18)9-20-15(19)13-7-6-12(16)8-17-13/h2-8H,9H2,1H3
InChIKeyIVBARWJSIVKOPW-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.19
Rot. Bonds4

About [2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate (PubChem CID 2139762) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate
PubChem CID2139762
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(Br)cn2)cc1
InChIInChI=1S/C15H12BrNO3/c1-10-2-4-11(5-3-10)14(18)9-20-15(19)13-7-6-12(16)8-17-13/h2-8H,9H2,1H3
InChIKeyIVBARWJSIVKOPW-UHFFFAOYSA-N
XLogP3.19
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate (CID 2139762) is [2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2ccc(Br)cn2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate?
The InChIKey is IVBARWJSIVKOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-10-2-4-11(5-3-10)14(18)9-20-15(19)13-7-6-12(16)8-17-13/h2-8H,9H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate has a molecular weight of 334.17 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 5-bromopyridine-2-carboxylate is sourced from PubChem (CID 2139762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).