[2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate

C14H10BrNO3 — CID 765179

IUPAC[2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrNO3/c15-12-5-3-10(4-6-12)13(17)9-19-14(18)11-2-1-7-16-8-11/h1-8H,9H2
InChIKeyXSNVNOLLTKFUNO-UHFFFAOYSA-N
MW320.14 g/mol
LogP2.88
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 765179) has the molecular formula C14H10BrNO3 and a molecular weight of 320.14 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate
PubChem CID765179
Molecular FormulaC14H10BrNO3
Molecular Weight320.14 g/mol
Exact Mass318.98
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrNO3/c15-12-5-3-10(4-6-12)13(17)9-19-14(18)11-2-1-7-16-8-11/h1-8H,9H2
InChIKeyXSNVNOLLTKFUNO-UHFFFAOYSA-N
XLogP2.88
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate (CID 765179) is [2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate is O=C(COC(=O)c1cccnc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is XSNVNOLLTKFUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3/c15-12-5-3-10(4-6-12)13(17)9-19-14(18)11-2-1-7-16-8-11/h1-8H,9H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 320.14 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 765179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).