6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione

C12H9BrN2O2 — CID 91903097

IUPAC6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione
SMILESO=C1NCCC(=O)c2c1[nH]c1cccc(Br)c21
InChIInChI=1S/C12H9BrN2O2/c13-6-2-1-3-7-9(6)10-8(16)4-5-14-12(17)11(10)15-7/h1-3,15H,4-5H2,(H,14,17)
InChIKeyXTICHHCIGTWLLK-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.25
Rot. Bonds

About 6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione

6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione (PubChem CID 91903097) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is 6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione.

Molecular Properties

Compound Name6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione
PubChem CID91903097
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Name6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione
SMILESO=C1NCCC(=O)c2c1[nH]c1cccc(Br)c21
InChIInChI=1S/C12H9BrN2O2/c13-6-2-1-3-7-9(6)10-8(16)4-5-14-12(17)11(10)15-7/h1-3,15H,4-5H2,(H,14,17)
InChIKeyXTICHHCIGTWLLK-UHFFFAOYSA-N
XLogP2.25
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione?
The IUPAC name of 6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione (CID 91903097) is 6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione.
What is the SMILES notation for 6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione?
The canonical SMILES for 6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione is O=C1NCCC(=O)c2c1[nH]c1cccc(Br)c21.
What is the InChIKey of 6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione?
The InChIKey is XTICHHCIGTWLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c13-6-2-1-3-7-9(6)10-8(16)4-5-14-12(17)11(10)15-7/h1-3,15H,4-5H2,(H,14,17).
What are the key properties of 6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione?
6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione has a molecular weight of 293.12 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3,4,10-tetrahydroazepino[3,4-b]indole-1,5-dione is sourced from PubChem (CID 91903097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).