5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione

C9H8BrNO3 — CID 141413930

IUPAC5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione
SMILESCOC1=C2NC(=O)C(=O)C2CC(Br)=C1
InChIInChI=1S/C9H8BrNO3/c1-14-6-3-4(10)2-5-7(6)11-9(13)8(5)12/h3,5H,2H2,1H3,(H,11,13)
InChIKeySIDNNYFVZFIFOQ-UHFFFAOYSA-N
MW258.07 g/mol
LogP0.84
Rot. Bonds1

About 5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione

5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione (PubChem CID 141413930) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione
PubChem CID141413930
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione
SMILESCOC1=C2NC(=O)C(=O)C2CC(Br)=C1
InChIInChI=1S/C9H8BrNO3/c1-14-6-3-4(10)2-5-7(6)11-9(13)8(5)12/h3,5H,2H2,1H3,(H,11,13)
InChIKeySIDNNYFVZFIFOQ-UHFFFAOYSA-N
XLogP0.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-7-methyl-3a,4-dihydro-1H-indole-2,3-dione
CID 141394927
4-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 2955307
3-methoxy(213C)cyclohex-2-en-1-one
CID 11789224
4-(4-bromophenyl)-7-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17061680
4-(3-bromo-4-methoxyphenyl)piperidine-2,6-dione
CID 63156689
2-bromo-4-methoxy-2,3-dihydroinden-1-one
CID 82024143
2,6-dimethoxy-4-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 89275415
6-bromo-8-methoxy-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 178067690
6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 178067523
3-methoxy-4-methylcyclopent-2-en-1-one
CID 574103
3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 19845487
4-(4-bromophenyl)-5,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 17312450

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione (CID 141413930) is 5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione is COC1=C2NC(=O)C(=O)C2CC(Br)=C1.
What is the InChIKey of 5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione?
The InChIKey is SIDNNYFVZFIFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-14-6-3-4(10)2-5-7(6)11-9(13)8(5)12/h3,5H,2H2,1H3,(H,11,13).
What are the key properties of 5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione?
5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione has a molecular weight of 258.07 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methoxy-3a,4-dihydro-1H-indole-2,3-dione is sourced from PubChem (CID 141413930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).