6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one

C9H9BrFNO — CID 66911302

IUPAC6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
SMILESO=C1CCC2C=C(Br)C=C(F)C2N1
InChIInChI=1S/C9H9BrFNO/c10-6-3-5-1-2-8(13)12-9(5)7(11)4-6/h3-5,9H,1-2H2,(H,12,13)
InChIKeyYTVVMYFMUUQHTF-UHFFFAOYSA-N
MW246.08 g/mol
LogP2.03
Rot. Bonds

About 6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one

6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one (PubChem CID 66911302) has the molecular formula C9H9BrFNO and a molecular weight of 246.08 g/mol. Its IUPAC name is 6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
PubChem CID66911302
Molecular FormulaC9H9BrFNO
Molecular Weight246.08 g/mol
Exact Mass244.99
IUPAC Name6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
SMILESO=C1CCC2C=C(Br)C=C(F)C2N1
InChIInChI=1S/C9H9BrFNO/c10-6-3-5-1-2-8(13)12-9(5)7(11)4-6/h3-5,9H,1-2H2,(H,12,13)
InChIKeyYTVVMYFMUUQHTF-UHFFFAOYSA-N
XLogP2.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one?
The IUPAC name of 6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one (CID 66911302) is 6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one is O=C1CCC2C=C(Br)C=C(F)C2N1.
What is the InChIKey of 6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one?
The InChIKey is YTVVMYFMUUQHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO/c10-6-3-5-1-2-8(13)12-9(5)7(11)4-6/h3-5,9H,1-2H2,(H,12,13).
What are the key properties of 6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one?
6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one has a molecular weight of 246.08 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-3,4,4a,8a-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 66911302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).