[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate

C17H13BrN2O4 — CID 2640609

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate
SMILESO=C1CN(C(=O)COC(=O)c2cccc(Br)c2)c2ccccc2N1
InChIInChI=1S/C17H13BrN2O4/c18-12-5-3-4-11(8-12)17(23)24-10-16(22)20-9-15(21)19-13-6-1-2-7-14(13)20/h1-8H,9-10H2,(H,19,21)
InChIKeyIVHIGXCPYDPGFH-UHFFFAOYSA-N
MW389.21 g/mol
LogP2.59
Rot. Bonds3

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate (PubChem CID 2640609) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate
PubChem CID2640609
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate
SMILESO=C1CN(C(=O)COC(=O)c2cccc(Br)c2)c2ccccc2N1
InChIInChI=1S/C17H13BrN2O4/c18-12-5-3-4-11(8-12)17(23)24-10-16(22)20-9-15(21)19-13-6-1-2-7-14(13)20/h1-8H,9-10H2,(H,19,21)
InChIKeyIVHIGXCPYDPGFH-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate (CID 2640609) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate is O=C1CN(C(=O)COC(=O)c2cccc(Br)c2)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate?
The InChIKey is IVHIGXCPYDPGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c18-12-5-3-4-11(8-12)17(23)24-10-16(22)20-9-15(21)19-13-6-1-2-7-14(13)20/h1-8H,9-10H2,(H,19,21).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate has a molecular weight of 389.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-bromobenzoate is sourced from PubChem (CID 2640609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).