7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one

C25H26BBrN2O4 — CID 159355721

IUPAC7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one
SMILESCn1c(=O)ccc2ccc(B3OCC(C)(C)CO3)cc21.Cn1c(=O)ccc2ccc(Br)cc21
InChIInChI=1S/C15H18BNO3.C10H8BrNO/c1-15(2)9-19-16(20-10-15)12-6-4-11-5-7-14(18)17(3)13(11)8-12;1-12-9-6-8(11)4-2-7(9)3-5-10(12)13/h4-8H,9-10H2,1-3H3;2-6H,1H3
InChIKeyLHWXKXMLZFXEOT-UHFFFAOYSA-N
MW509.21 g/mol
LogP3.61
Rot. Bonds1

About 7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one

7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one (PubChem CID 159355721) has the molecular formula C25H26BBrN2O4 and a molecular weight of 509.21 g/mol. Its IUPAC name is 7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one
PubChem CID159355721
Molecular FormulaC25H26BBrN2O4
Molecular Weight509.21 g/mol
Exact Mass508.12
IUPAC Name7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one
SMILESCn1c(=O)ccc2ccc(B3OCC(C)(C)CO3)cc21.Cn1c(=O)ccc2ccc(Br)cc21
InChIInChI=1S/C15H18BNO3.C10H8BrNO/c1-15(2)9-19-16(20-10-15)12-6-4-11-5-7-14(18)17(3)13(11)8-12;1-12-9-6-8(11)4-2-7(9)3-5-10(12)13/h4-8H,9-10H2,1-3H3;2-6H,1H3
InChIKeyLHWXKXMLZFXEOT-UHFFFAOYSA-N
XLogP3.61
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one?
The IUPAC name of 7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one (CID 159355721) is 7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one.
What is the SMILES notation for 7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one?
The canonical SMILES for 7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one is Cn1c(=O)ccc2ccc(B3OCC(C)(C)CO3)cc21.Cn1c(=O)ccc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one?
The InChIKey is LHWXKXMLZFXEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO3.C10H8BrNO/c1-15(2)9-19-16(20-10-15)12-6-4-11-5-7-14(18)17(3)13(11)8-12;1-12-9-6-8(11)4-2-7(9)3-5-10(12)13/h4-8H,9-10H2,1-3H3;2-6H,1H3.
What are the key properties of 7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one?
7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one has a molecular weight of 509.21 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-methylquinolin-2-one;7-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylquinolin-2-one is sourced from PubChem (CID 159355721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).