1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione

C12H10BrF2NO2 — CID 64996124

IUPAC1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione
SMILESCC(CBr)CN1C(=O)C(=O)c2cc(F)cc(F)c21
InChIInChI=1S/C12H10BrF2NO2/c1-6(4-13)5-16-10-8(11(17)12(16)18)2-7(14)3-9(10)15/h2-3,6H,4-5H2,1H3
InChIKeyZPOCSXPEMCTHMP-UHFFFAOYSA-N
MW318.12 g/mol
LogP2.53
Rot. Bonds3

About 1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione

1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione (PubChem CID 64996124) has the molecular formula C12H10BrF2NO2 and a molecular weight of 318.12 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione
PubChem CID64996124
Molecular FormulaC12H10BrF2NO2
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Name1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione
SMILESCC(CBr)CN1C(=O)C(=O)c2cc(F)cc(F)c21
InChIInChI=1S/C12H10BrF2NO2/c1-6(4-13)5-16-10-8(11(17)12(16)18)2-7(14)3-9(10)15/h2-3,6H,4-5H2,1H3
InChIKeyZPOCSXPEMCTHMP-UHFFFAOYSA-N
XLogP2.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione (CID 64996124) is 1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione is CC(CBr)CN1C(=O)C(=O)c2cc(F)cc(F)c21.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione?
The InChIKey is ZPOCSXPEMCTHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO2/c1-6(4-13)5-16-10-8(11(17)12(16)18)2-7(14)3-9(10)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione?
1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione has a molecular weight of 318.12 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione is sourced from PubChem (CID 64996124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).