4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile

C12H7BrFNO2 — CID 141436552

IUPAC4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile
SMILESN#CC1CC2(OC=CO2)c2c(Br)ccc(F)c21
InChIInChI=1S/C12H7BrFNO2/c13-8-1-2-9(14)10-7(6-15)5-12(11(8)10)16-3-4-17-12/h1-4,7H,5H2
InChIKeyUCVQLBYGUPJNFK-UHFFFAOYSA-N
MW296.09 g/mol
LogP3.27
Rot. Bonds

About 4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile

4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile (PubChem CID 141436552) has the molecular formula C12H7BrFNO2 and a molecular weight of 296.09 g/mol. Its IUPAC name is 4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile.

Molecular Properties

Compound Name4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile
PubChem CID141436552
Molecular FormulaC12H7BrFNO2
Molecular Weight296.09 g/mol
Exact Mass294.96
IUPAC Name4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile
SMILESN#CC1CC2(OC=CO2)c2c(Br)ccc(F)c21
InChIInChI=1S/C12H7BrFNO2/c13-8-1-2-9(14)10-7(6-15)5-12(11(8)10)16-3-4-17-12/h1-4,7H,5H2
InChIKeyUCVQLBYGUPJNFK-UHFFFAOYSA-N
XLogP3.27
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-1-carbonitrile
CID 117942150
4-Bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]
CID 122506354
4-Bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]
CID 141436563
1,4-Dibromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]
CID 141436652
6-Bromo-2,7-difluoro-1,1-dimethoxy-2,3-dihydroindene-5-carbonitrile
CID 172487252
6-Bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-5-carbonitrile
CID 172487286
6-Bromo-2,7-difluoro-3,3-dimethoxy-1,2-dihydroindene-5-carbonitrile
CID 172487324
4-Bromo-1-methoxy-2,3-dihydroindene-1-carbonitrile
CID 105543406
4-Bromo-1-ethoxy-2,3-dihydroindene-1-carbonitrile
CID 105543407
4-Bromo-1-(3-hydroxypropoxy)-2,3-dihydroindene-1-carbonitrile
CID 114081178

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile?
The IUPAC name of 4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile (CID 141436552) is 4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile.
What is the SMILES notation for 4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile?
The canonical SMILES for 4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile is N#CC1CC2(OC=CO2)c2c(Br)ccc(F)c21.
What is the InChIKey of 4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile?
The InChIKey is UCVQLBYGUPJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFNO2/c13-8-1-2-9(14)10-7(6-15)5-12(11(8)10)16-3-4-17-12/h1-4,7H,5H2.
What are the key properties of 4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile?
4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile has a molecular weight of 296.09 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxole]-1-carbonitrile is sourced from PubChem (CID 141436552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).