7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione

C11H10BrNO4 — CID 82850176

IUPAC7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC(O)CO)c2c(Br)cccc21
InChIInChI=1S/C11H10BrNO4/c12-8-3-1-2-7-9(8)13(4-6(15)5-14)11(17)10(7)16/h1-3,6,14-15H,4-5H2
InChIKeyRTOQUGPPBGNXOC-UHFFFAOYSA-N
MW300.11 g/mol
LogP0.33
Rot. Bonds3

About 7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione

7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione (PubChem CID 82850176) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is 7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione
PubChem CID82850176
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione
SMILESO=C1C(=O)N(CC(O)CO)c2c(Br)cccc21
InChIInChI=1S/C11H10BrNO4/c12-8-3-1-2-7-9(8)13(4-6(15)5-14)11(17)10(7)16/h1-3,6,14-15H,4-5H2
InChIKeyRTOQUGPPBGNXOC-UHFFFAOYSA-N
XLogP0.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione?
The IUPAC name of 7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione (CID 82850176) is 7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione.
What is the SMILES notation for 7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione?
The canonical SMILES for 7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione is O=C1C(=O)N(CC(O)CO)c2c(Br)cccc21.
What is the InChIKey of 7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione?
The InChIKey is RTOQUGPPBGNXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c12-8-3-1-2-7-9(8)13(4-6(15)5-14)11(17)10(7)16/h1-3,6,14-15H,4-5H2.
What are the key properties of 7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione?
7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione has a molecular weight of 300.11 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(2,3-dihydroxypropyl)indole-2,3-dione is sourced from PubChem (CID 82850176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).