6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one

C11H13BrFNO — CID 141394955

IUPAC6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one
SMILESCN1C(=O)C(C)(C)C2CC(F)=C(Br)C=C21
InChIInChI=1S/C11H13BrFNO/c1-11(2)6-4-8(13)7(12)5-9(6)14(3)10(11)15/h5-6H,4H2,1-3H3
InChIKeyMHJHZSDCFANTBP-UHFFFAOYSA-N
MW274.13 g/mol
LogP2.96
Rot. Bonds

About 6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one

6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one (PubChem CID 141394955) has the molecular formula C11H13BrFNO and a molecular weight of 274.13 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one.

Molecular Properties

Compound Name6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one
PubChem CID141394955
Molecular FormulaC11H13BrFNO
Molecular Weight274.13 g/mol
Exact Mass273.02
IUPAC Name6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one
SMILESCN1C(=O)C(C)(C)C2CC(F)=C(Br)C=C21
InChIInChI=1S/C11H13BrFNO/c1-11(2)6-4-8(13)7(12)5-9(6)14(3)10(11)15/h5-6H,4H2,1-3H3
InChIKeyMHJHZSDCFANTBP-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one?
The IUPAC name of 6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one (CID 141394955) is 6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one.
What is the SMILES notation for 6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one?
The canonical SMILES for 6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one is CN1C(=O)C(C)(C)C2CC(F)=C(Br)C=C21.
What is the InChIKey of 6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one?
The InChIKey is MHJHZSDCFANTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO/c1-11(2)6-4-8(13)7(12)5-9(6)14(3)10(11)15/h5-6H,4H2,1-3H3.
What are the key properties of 6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one?
6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one has a molecular weight of 274.13 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-1,3,3-trimethyl-3a,4-dihydroindol-2-one is sourced from PubChem (CID 141394955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).