1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone

C15H18BrNO2 — CID 88919380

IUPAC1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone
SMILESCC(=O)N1CCC(C)(C)c2ccc(C(=O)CBr)cc21
InChIInChI=1S/C15H18BrNO2/c1-10(18)17-7-6-15(2,3)12-5-4-11(8-13(12)17)14(19)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQXHQVRMMMHAXJO-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.30
Rot. Bonds2

About 1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone

1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone (PubChem CID 88919380) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone.

Molecular Properties

Compound Name1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone
PubChem CID88919380
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone
SMILESCC(=O)N1CCC(C)(C)c2ccc(C(=O)CBr)cc21
InChIInChI=1S/C15H18BrNO2/c1-10(18)17-7-6-15(2,3)12-5-4-11(8-13(12)17)14(19)9-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQXHQVRMMMHAXJO-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone?
The IUPAC name of 1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone (CID 88919380) is 1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone.
What is the SMILES notation for 1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone?
The canonical SMILES for 1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone is CC(=O)N1CCC(C)(C)c2ccc(C(=O)CBr)cc21.
What is the InChIKey of 1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone?
The InChIKey is QXHQVRMMMHAXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-10(18)17-7-6-15(2,3)12-5-4-11(8-13(12)17)14(19)9-16/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone?
1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone has a molecular weight of 324.22 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-bromoethanone is sourced from PubChem (CID 88919380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).