5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione

C14H12Br2FNO2 — CID 65007568

IUPAC5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC2(CBr)CCC2)c2cc(F)c(Br)cc21
InChIInChI=1S/C14H12Br2FNO2/c15-6-14(2-1-3-14)7-18-11-5-10(17)9(16)4-8(11)12(19)13(18)20/h4-5H,1-3,6-7H2
InChIKeyKTDUCEOYWOSICV-UHFFFAOYSA-N
MW405.06 g/mol
LogP3.68
Rot. Bonds3

About 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione

5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione (PubChem CID 65007568) has the molecular formula C14H12Br2FNO2 and a molecular weight of 405.06 g/mol. Its IUPAC name is 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione
PubChem CID65007568
Molecular FormulaC14H12Br2FNO2
Molecular Weight405.06 g/mol
Exact Mass402.92
IUPAC Name5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC2(CBr)CCC2)c2cc(F)c(Br)cc21
InChIInChI=1S/C14H12Br2FNO2/c15-6-14(2-1-3-14)7-18-11-5-10(17)9(16)4-8(11)12(19)13(18)20/h4-5H,1-3,6-7H2
InChIKeyKTDUCEOYWOSICV-UHFFFAOYSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.06
LogP ≤ 53.68
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 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione?
The IUPAC name of 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione (CID 65007568) is 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione?
The canonical SMILES for 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione is O=C1C(=O)N(CC2(CBr)CCC2)c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione?
The InChIKey is KTDUCEOYWOSICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2FNO2/c15-6-14(2-1-3-14)7-18-11-5-10(17)9(16)4-8(11)12(19)13(18)20/h4-5H,1-3,6-7H2.
What are the key properties of 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione?
5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione has a molecular weight of 405.06 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-6-fluoroindole-2,3-dione is sourced from PubChem (CID 65007568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).