6-bromo-1-but-2-ynylindole-2,3-dione

C12H8BrNO2 — CID 62309363

IUPAC6-bromo-1-but-2-ynylindole-2,3-dione
SMILESCC#CCN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H8BrNO2/c1-2-3-6-14-10-7-8(13)4-5-9(10)11(15)12(14)16/h4-5,7H,6H2,1H3
InChIKeyKIQRKPRWJFUMAU-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.00
Rot. Bonds1

About 6-bromo-1-but-2-ynylindole-2,3-dione

6-bromo-1-but-2-ynylindole-2,3-dione (PubChem CID 62309363) has the molecular formula C12H8BrNO2 and a molecular weight of 278.11 g/mol. Its IUPAC name is 6-bromo-1-but-2-ynylindole-2,3-dione.

Molecular Properties

Compound Name6-bromo-1-but-2-ynylindole-2,3-dione
PubChem CID62309363
Molecular FormulaC12H8BrNO2
Molecular Weight278.11 g/mol
Exact Mass276.97
IUPAC Name6-bromo-1-but-2-ynylindole-2,3-dione
SMILESCC#CCN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H8BrNO2/c1-2-3-6-14-10-7-8(13)4-5-9(10)11(15)12(14)16/h4-5,7H,6H2,1H3
InChIKeyKIQRKPRWJFUMAU-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-but-2-ynylindole-2,3-dione?
The IUPAC name of 6-bromo-1-but-2-ynylindole-2,3-dione (CID 62309363) is 6-bromo-1-but-2-ynylindole-2,3-dione.
What is the SMILES notation for 6-bromo-1-but-2-ynylindole-2,3-dione?
The canonical SMILES for 6-bromo-1-but-2-ynylindole-2,3-dione is CC#CCN1C(=O)C(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-but-2-ynylindole-2,3-dione?
The InChIKey is KIQRKPRWJFUMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2/c1-2-3-6-14-10-7-8(13)4-5-9(10)11(15)12(14)16/h4-5,7H,6H2,1H3.
What are the key properties of 6-bromo-1-but-2-ynylindole-2,3-dione?
6-bromo-1-but-2-ynylindole-2,3-dione has a molecular weight of 278.11 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-but-2-ynylindole-2,3-dione is sourced from PubChem (CID 62309363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).