6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione

C9H8BrNO2 — CID 141394927

IUPAC6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione
SMILESCC1=C2NC(=O)C(=O)C2CC=C1Br
InChIInChI=1S/C9H8BrNO2/c1-4-6(10)3-2-5-7(4)11-9(13)8(5)12/h3,5H,2H2,1H3,(H,11,13)
InChIKeySTJCMZNFTHHGQH-UHFFFAOYSA-N
MW242.07 g/mol
LogP1.26
Rot. Bonds

About 6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione

6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione (PubChem CID 141394927) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione.

Molecular Properties

Compound Name6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione
PubChem CID141394927
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione
SMILESCC1=C2NC(=O)C(=O)C2CC=C1Br
InChIInChI=1S/C9H8BrNO2/c1-4-6(10)3-2-5-7(4)11-9(13)8(5)12/h3,5H,2H2,1H3,(H,11,13)
InChIKeySTJCMZNFTHHGQH-UHFFFAOYSA-N
XLogP1.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione
CID 141413930
6-(trifluoromethyl)-3a,4-dihydro-1H-indole-2,3-dione
CID 154640872
6-methyl-3a,4-dihydroisoindole-1,3-dione
CID 143194785
5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione
CID 11106760
3,4-dimethyl-2-azabicyclo[3.2.0]hepta-1(7),3-diene
CID 144834776
7-fluoro-3-hydroxyimino-3a,4-dihydro-1H-indol-2-one
CID 141228715
3-azabicyclo[3.2.1]oct-1(7)-ene-2,4-dione
CID 54121372
5-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid
CID 14185060
bicyclo[2.2.1]heptane;3,4-dimethylpyrrole-2,5-dione
CID 67630482
2-bromocyclobut-2-en-1-one
CID 71545776
3-bromo-6-methylcyclohex-3-en-1-one
CID 175967122
6,8-dimethyltricyclo[4.4.0.02,7]dec-8-en-3-one
CID 130038331

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione?
The IUPAC name of 6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione (CID 141394927) is 6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione.
What is the SMILES notation for 6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione?
The canonical SMILES for 6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione is CC1=C2NC(=O)C(=O)C2CC=C1Br.
What is the InChIKey of 6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione?
The InChIKey is STJCMZNFTHHGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-4-6(10)3-2-5-7(4)11-9(13)8(5)12/h3,5H,2H2,1H3,(H,11,13).
What are the key properties of 6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione?
6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione has a molecular weight of 242.07 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione is sourced from PubChem (CID 141394927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).