6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one

C14H16BrNO — CID 171373147

IUPAC6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one
SMILESCC1C=Nc2c(cc(Br)cc2C(C)(C)C)C1=O
InChIInChI=1S/C14H16BrNO/c1-8-7-16-12-10(13(8)17)5-9(15)6-11(12)14(2,3)4/h5-8H,1-4H3
InChIKeyCYYPAQQKYRWUIA-UHFFFAOYSA-N
MW294.19 g/mol
LogP4.28
Rot. Bonds

About 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one

6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one (PubChem CID 171373147) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one.

Molecular Properties

Compound Name6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one
PubChem CID171373147
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one
SMILESCC1C=Nc2c(cc(Br)cc2C(C)(C)C)C1=O
InChIInChI=1S/C14H16BrNO/c1-8-7-16-12-10(13(8)17)5-9(15)6-11(12)14(2,3)4/h5-8H,1-4H3
InChIKeyCYYPAQQKYRWUIA-UHFFFAOYSA-N
XLogP4.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one?
The IUPAC name of 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one (CID 171373147) is 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one.
What is the SMILES notation for 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one?
The canonical SMILES for 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one is CC1C=Nc2c(cc(Br)cc2C(C)(C)C)C1=O.
What is the InChIKey of 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one?
The InChIKey is CYYPAQQKYRWUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-8-7-16-12-10(13(8)17)5-9(15)6-11(12)14(2,3)4/h5-8H,1-4H3.
What are the key properties of 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one?
6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one has a molecular weight of 294.19 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-tert-butyl-3-methyl-3H-quinolin-4-one is sourced from PubChem (CID 171373147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).