1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione

C15H14BrF2NO2 — CID 80727623

IUPAC1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC2(CBr)CCCC2)c2cc(F)c(F)cc21
InChIInChI=1S/C15H14BrF2NO2/c16-7-15(3-1-2-4-15)8-19-12-6-11(18)10(17)5-9(12)13(20)14(19)21/h5-6H,1-4,7-8H2
InChIKeyGYULEJZRKUWFBP-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.45
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione

1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione (PubChem CID 80727623) has the molecular formula C15H14BrF2NO2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione
PubChem CID80727623
Molecular FormulaC15H14BrF2NO2
Molecular Weight358.18 g/mol
Exact Mass357.02
IUPAC Name1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC2(CBr)CCCC2)c2cc(F)c(F)cc21
InChIInChI=1S/C15H14BrF2NO2/c16-7-15(3-1-2-4-15)8-19-12-6-11(18)10(17)5-9(12)13(20)14(19)21/h5-6H,1-4,7-8H2
InChIKeyGYULEJZRKUWFBP-UHFFFAOYSA-N
XLogP3.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.45
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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Related Compounds

5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione
CID 65007568
5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]indole-2,3-dione
CID 65007404
1-[[1-(bromomethyl)cyclopropyl]methyl]-6-fluoroindole-2,3-dione
CID 65008566
1-[[1-(bromomethyl)cyclobutyl]methyl]-7-fluoro-5-methylindole-2,3-dione
CID 65007464
1-[[1-(bromomethyl)cyclopentyl]methyl]-6,7-dimethylindole-2,3-dione
CID 65001743
2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
CID 65495452
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-chloroindole-2,3-dione
CID 65001177
5,6-difluoro-1-(3-pyrrolidin-1-ylpropyl)indole-2,3-dione
CID 80747330
1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione
CID 80759179
5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione
CID 80759196
1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoro-3,4-dihydroquinolin-2-one
CID 65007723
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione
CID 65008149

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione?
The IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione (CID 80727623) is 1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione is O=C1C(=O)N(CC2(CBr)CCCC2)c2cc(F)c(F)cc21.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione?
The InChIKey is GYULEJZRKUWFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO2/c16-7-15(3-1-2-4-15)8-19-12-6-11(18)10(17)5-9(12)13(20)14(19)21/h5-6H,1-4,7-8H2.
What are the key properties of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione?
1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione has a molecular weight of 358.18 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5,6-difluoroindole-2,3-dione is sourced from PubChem (CID 80727623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).