1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione

C16H15BrFNO2 — CID 79563139

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC2CC3CCC2C3)c2cc(F)c(Br)cc21
InChIInChI=1S/C16H15BrFNO2/c17-12-5-11-14(6-13(12)18)19(16(21)15(11)20)7-10-4-8-1-2-9(10)3-8/h5-6,8-10H,1-4,7H2
InChIKeyLLJWSTDSVPLWRD-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.55
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione

1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione (PubChem CID 79563139) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione
PubChem CID79563139
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC2CC3CCC2C3)c2cc(F)c(Br)cc21
InChIInChI=1S/C16H15BrFNO2/c17-12-5-11-14(6-13(12)18)19(16(21)15(11)20)7-10-4-8-1-2-9(10)3-8/h5-6,8-10H,1-4,7H2
InChIKeyLLJWSTDSVPLWRD-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione with MolForge

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Related Compounds

1-(2-bicyclo[2.2.1]heptanylmethyl)-4,7-difluoroindole-2,3-dione
CID 83206691
5-bromo-6-fluoro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]indole-2,3-dione
CID 61359885
5-bromo-6-fluoro-1-[(4-methylmorpholin-2-yl)methyl]indole-2,3-dione
CID 79175166
1-(2-bicyclo[2.2.1]heptanylmethyl)-7-chloroindole-2,3-dione
CID 79563130
5-bromo-1-(2-chloroethyl)-6-fluoroindole-2,3-dione
CID 61358912
5-bromo-6-fluoro-1-hexylindole-2,3-dione
CID 61357354
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-chloro-7-fluoroindole-2,3-dione
CID 79563135
5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61359301
5-bromo-1-[2-[(cyclopropylamino)methyl]prop-2-enyl]-6-fluoroindole-2,3-dione
CID 103072170
5-bromo-6-fluoro-1-[3-(2-methoxyethoxy)propyl]indole-2,3-dione
CID 103410239
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidine-2,5-dione
CID 98186318
5-bromo-1-(4-chlorobut-2-enyl)-6-fluoroindole-2,3-dione
CID 77051204

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione (CID 79563139) is 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione is O=C1C(=O)N(CC2CC3CCC2C3)c2cc(F)c(Br)cc21.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione?
The InChIKey is LLJWSTDSVPLWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c17-12-5-11-14(6-13(12)18)19(16(21)15(11)20)7-10-4-8-1-2-9(10)3-8/h5-6,8-10H,1-4,7H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione?
1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione has a molecular weight of 352.20 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylmethyl)-5-bromo-6-fluoroindole-2,3-dione is sourced from PubChem (CID 79563139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).