[2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate

C18H13BrN2O3 — CID 4642231

IUPAC[2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1Br
InChIInChI=1S/C18H13BrN2O3/c19-13-6-2-4-8-15(13)21-17(22)11-24-18(23)16-10-9-12-5-1-3-7-14(12)20-16/h1-10H,11H2,(H,21,22)
InChIKeyPIBITCJAKBZUJC-UHFFFAOYSA-N
MW385.22 g/mol
LogP3.79
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate

[2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 4642231) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate
PubChem CID4642231
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate
SMILESO=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1Br
InChIInChI=1S/C18H13BrN2O3/c19-13-6-2-4-8-15(13)21-17(22)11-24-18(23)16-10-9-12-5-1-3-7-14(12)20-16/h1-10H,11H2,(H,21,22)
InChIKeyPIBITCJAKBZUJC-UHFFFAOYSA-N
XLogP3.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate (CID 4642231) is [2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate is O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate?
The InChIKey is PIBITCJAKBZUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c19-13-6-2-4-8-15(13)21-17(22)11-24-18(23)16-10-9-12-5-1-3-7-14(12)20-16/h1-10H,11H2,(H,21,22).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 385.22 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] quinoline-2-carboxylate is sourced from PubChem (CID 4642231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).