3-bromoindole-1,6-dicarboxylic acid

C10H6BrNO4 — CID 22477276

IUPAC3-bromoindole-1,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(Br)cn(C(=O)O)c2c1
InChIInChI=1S/C10H6BrNO4/c11-7-4-12(10(15)16)8-3-5(9(13)14)1-2-6(7)8/h1-4H,(H,13,14)(H,15,16)
InChIKeyDPPQRYILMLHWJM-UHFFFAOYSA-N
MW284.07 g/mol
LogP2.63
Rot. Bonds1

About 3-bromoindole-1,6-dicarboxylic acid

3-bromoindole-1,6-dicarboxylic acid (PubChem CID 22477276) has the molecular formula C10H6BrNO4 and a molecular weight of 284.07 g/mol. Its IUPAC name is 3-bromoindole-1,6-dicarboxylic acid.

Molecular Properties

Compound Name3-bromoindole-1,6-dicarboxylic acid
PubChem CID22477276
Molecular FormulaC10H6BrNO4
Molecular Weight284.07 g/mol
Exact Mass282.95
IUPAC Name3-bromoindole-1,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(Br)cn(C(=O)O)c2c1
InChIInChI=1S/C10H6BrNO4/c11-7-4-12(10(15)16)8-3-5(9(13)14)1-2-6(7)8/h1-4H,(H,13,14)(H,15,16)
InChIKeyDPPQRYILMLHWJM-UHFFFAOYSA-N
XLogP2.63
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromoindole-1,6-dicarboxylic acid?
The IUPAC name of 3-bromoindole-1,6-dicarboxylic acid (CID 22477276) is 3-bromoindole-1,6-dicarboxylic acid.
What is the SMILES notation for 3-bromoindole-1,6-dicarboxylic acid?
The canonical SMILES for 3-bromoindole-1,6-dicarboxylic acid is O=C(O)c1ccc2c(Br)cn(C(=O)O)c2c1.
What is the InChIKey of 3-bromoindole-1,6-dicarboxylic acid?
The InChIKey is DPPQRYILMLHWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO4/c11-7-4-12(10(15)16)8-3-5(9(13)14)1-2-6(7)8/h1-4H,(H,13,14)(H,15,16).
What are the key properties of 3-bromoindole-1,6-dicarboxylic acid?
3-bromoindole-1,6-dicarboxylic acid has a molecular weight of 284.07 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoindole-1,6-dicarboxylic acid is sourced from PubChem (CID 22477276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).