5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one

C9H10BrNO — CID 140968519

IUPAC5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one
SMILESCN1C(=O)CC2CC(Br)=CC=C21
InChIInChI=1S/C9H10BrNO/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-3,6H,4-5H2,1H3
InChIKeyJQRHMFMEFVSNDT-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.03
Rot. Bonds

About 5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one

5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one (PubChem CID 140968519) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one
PubChem CID140968519
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one
SMILESCN1C(=O)CC2CC(Br)=CC=C21
InChIInChI=1S/C9H10BrNO/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-3,6H,4-5H2,1H3
InChIKeyJQRHMFMEFVSNDT-UHFFFAOYSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one?
The IUPAC name of 5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one (CID 140968519) is 5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one?
The canonical SMILES for 5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one is CN1C(=O)CC2CC(Br)=CC=C21.
What is the InChIKey of 5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one?
The InChIKey is JQRHMFMEFVSNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-3,6H,4-5H2,1H3.
What are the key properties of 5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one?
5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one has a molecular weight of 228.09 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3a,4-dihydro-3H-indol-2-one is sourced from PubChem (CID 140968519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).