3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile

C16H9BrFNO2 — CID 134254693

IUPAC3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(Br)c3c2CCC3=O)c1
InChIInChI=1S/C16H9BrFNO2/c17-13-2-4-15(12-1-3-14(20)16(12)13)21-11-6-9(8-19)5-10(18)7-11/h2,4-7H,1,3H2
InChIKeyQEVKEJMFBYOSBP-UHFFFAOYSA-N
MW346.16 g/mol
LogP4.38
Rot. Bonds2

About 3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile

3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile (PubChem CID 134254693) has the molecular formula C16H9BrFNO2 and a molecular weight of 346.16 g/mol. Its IUPAC name is 3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
PubChem CID134254693
Molecular FormulaC16H9BrFNO2
Molecular Weight346.16 g/mol
Exact Mass344.98
IUPAC Name3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc(Br)c3c2CCC3=O)c1
InChIInChI=1S/C16H9BrFNO2/c17-13-2-4-15(12-1-3-14(20)16(12)13)21-11-6-9(8-19)5-10(18)7-11/h2,4-7H,1,3H2
InChIKeyQEVKEJMFBYOSBP-UHFFFAOYSA-N
XLogP4.38
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-3-(3-bromo-4-fluorophenyl)-2-(3-methoxybenzoyl)prop-2-enenitrile
CID 74766140
3-[(7-bromo-2,2,3,3-tetrafluoro-1H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 117942817
2-Bromo-6-(4-fluoro-benzoyl)-3-methoxy-benzonitrile
CID 58020045
2-(4-Bromo-3-formylphenoxy)-5-fluorobenzonitrile
CID 90375104
3-Fluoro-5-[(7-iodo-1-oxo-2,3-dihydroinden-4-yl)oxy]benzonitrile
CID 117942272
7-(3,5-Difluorophenoxy)-3-oxo-1,2-dihydroindene-4-carbonitrile
CID 117942423
3-[(4-bromo-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]-5-fluorobenzonitrile
CID 117942433
3-[(2,2-difluoro-7-iodo-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 117942615
2-Bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 118184590
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-Fluoro-5-[(1-oxo-2,3-dihydroinden-4-yl)oxy]benzonitrile
CID 141719154
3-[(7-Dimethylphosphoryl-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 141758070

Frequently Asked Questions

What is the IUPAC name of 3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile (CID 134254693) is 3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc(Br)c3c2CCC3=O)c1.
What is the InChIKey of 3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile?
The InChIKey is QEVKEJMFBYOSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrFNO2/c17-13-2-4-15(12-1-3-14(20)16(12)13)21-11-6-9(8-19)5-10(18)7-11/h2,4-7H,1,3H2.
What are the key properties of 3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile?
3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile has a molecular weight of 346.16 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-bromo-1-oxo-2,3-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 134254693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).