6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one

C14H16BrNO2 — CID 86702520

IUPAC6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one
SMILESCN1C(=O)CC(C)(C)c2cc(C(=O)CBr)ccc21
InChIInChI=1S/C14H16BrNO2/c1-14(2)7-13(18)16(3)11-5-4-9(6-10(11)14)12(17)8-15/h4-6H,7-8H2,1-3H3
InChIKeyLHPSGJZOIWNRQH-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.91
Rot. Bonds2

About 6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one

6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one (PubChem CID 86702520) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one.

Molecular Properties

Compound Name6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one
PubChem CID86702520
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one
SMILESCN1C(=O)CC(C)(C)c2cc(C(=O)CBr)ccc21
InChIInChI=1S/C14H16BrNO2/c1-14(2)7-13(18)16(3)11-5-4-9(6-10(11)14)12(17)8-15/h4-6H,7-8H2,1-3H3
InChIKeyLHPSGJZOIWNRQH-UHFFFAOYSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.91
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 6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one?
The IUPAC name of 6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one (CID 86702520) is 6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one.
What is the SMILES notation for 6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one?
The canonical SMILES for 6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one is CN1C(=O)CC(C)(C)c2cc(C(=O)CBr)ccc21.
What is the InChIKey of 6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one?
The InChIKey is LHPSGJZOIWNRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-14(2)7-13(18)16(3)11-5-4-9(6-10(11)14)12(17)8-15/h4-6H,7-8H2,1-3H3.
What are the key properties of 6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one?
6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one has a molecular weight of 310.19 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoacetyl)-1,4,4-trimethyl-3H-quinolin-2-one is sourced from PubChem (CID 86702520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).