7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one

C13H14BrNO2 — CID 68790896

IUPAC7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one
SMILESCC(=O)c1cc2c(cc1Br)C(C)(C)CC(=O)N2
InChIInChI=1S/C13H14BrNO2/c1-7(16)8-4-11-9(5-10(8)14)13(2,3)6-12(17)15-11/h4-5H,6H2,1-3H3,(H,15,17)
InChIKeyVLNBFIABCPDYQL-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.27
Rot. Bonds1

About 7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one

7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one (PubChem CID 68790896) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one.

Molecular Properties

Compound Name7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one
PubChem CID68790896
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one
SMILESCC(=O)c1cc2c(cc1Br)C(C)(C)CC(=O)N2
InChIInChI=1S/C13H14BrNO2/c1-7(16)8-4-11-9(5-10(8)14)13(2,3)6-12(17)15-11/h4-5H,6H2,1-3H3,(H,15,17)
InChIKeyVLNBFIABCPDYQL-UHFFFAOYSA-N
XLogP3.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one?
The IUPAC name of 7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one (CID 68790896) is 7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one.
What is the SMILES notation for 7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one?
The canonical SMILES for 7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one is CC(=O)c1cc2c(cc1Br)C(C)(C)CC(=O)N2.
What is the InChIKey of 7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one?
The InChIKey is VLNBFIABCPDYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-7(16)8-4-11-9(5-10(8)14)13(2,3)6-12(17)15-11/h4-5H,6H2,1-3H3,(H,15,17).
What are the key properties of 7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one?
7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one has a molecular weight of 296.16 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one is sourced from PubChem (CID 68790896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).