(1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate

C17H12BrNO3 — CID 10808284

IUPAC(1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate
SMILESCn1c(=O)cc(OC(=O)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C17H12BrNO3/c1-19-14-9-5-3-7-12(14)15(10-16(19)20)22-17(21)11-6-2-4-8-13(11)18/h2-10H,1H3
InChIKeyOYWBDFSKPNINGA-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.52
Rot. Bonds2

About (1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate

(1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate (PubChem CID 10808284) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is (1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate.

Molecular Properties

Compound Name(1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate
PubChem CID10808284
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name(1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate
SMILESCn1c(=O)cc(OC(=O)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C17H12BrNO3/c1-19-14-9-5-3-7-12(14)15(10-16(19)20)22-17(21)11-6-2-4-8-13(11)18/h2-10H,1H3
InChIKeyOYWBDFSKPNINGA-UHFFFAOYSA-N
XLogP3.52
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate?
The IUPAC name of (1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate (CID 10808284) is (1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate.
What is the SMILES notation for (1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate?
The canonical SMILES for (1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate is Cn1c(=O)cc(OC(=O)c2ccccc2Br)c2ccccc21.
What is the InChIKey of (1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate?
The InChIKey is OYWBDFSKPNINGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-19-14-9-5-3-7-12(14)15(10-16(19)20)22-17(21)11-6-2-4-8-13(11)18/h2-10H,1H3.
What are the key properties of (1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate?
(1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate has a molecular weight of 358.19 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate is sourced from PubChem (CID 10808284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).