7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran

C25H12Br3NO2 — CID 160842363

IUPAC7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran
SMILESBrc1ccc2c(c1)oc1cc(Br)ccc12.N#Cc1ccc2c(c1)oc1cc(Br)ccc12
InChIInChI=1S/C13H6BrNO.C12H6Br2O/c14-9-2-4-11-10-3-1-8(7-15)5-12(10)16-13(11)6-9;13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6H;1-6H
InChIKeySIESSMLQMYXAFH-UHFFFAOYSA-N
MW598.09 g/mol
LogP9.33
Rot. Bonds

About 7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran

7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran (PubChem CID 160842363) has the molecular formula C25H12Br3NO2 and a molecular weight of 598.09 g/mol. Its IUPAC name is 7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran.

Molecular Properties

Compound Name7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran
PubChem CID160842363
Molecular FormulaC25H12Br3NO2
Molecular Weight598.09 g/mol
Exact Mass594.84
IUPAC Name7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran
SMILESBrc1ccc2c(c1)oc1cc(Br)ccc12.N#Cc1ccc2c(c1)oc1cc(Br)ccc12
InChIInChI=1S/C13H6BrNO.C12H6Br2O/c14-9-2-4-11-10-3-1-8(7-15)5-12(10)16-13(11)6-9;13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6H;1-6H
InChIKeySIESSMLQMYXAFH-UHFFFAOYSA-N
XLogP9.33
TPSA50.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.09
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 129104826
8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene
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7-[3-(4-cyanophenyl)-5-(4-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 176994445
7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 139522762
3-bromo-7-tert-butyldibenzofuran
CID 134401866
7-bromodibenzofuran-3-carbaldehyde
CID 59412938
7-bromo-2-methyldibenzofuran
CID 142427198
8-pyridin-2-yldibenzofuran-3-carbonitrile
CID 155042702
3-bromo-5-[di(dibenzofuran-3-yl)amino]benzonitrile
CID 131980079
2-(hydroxymethyl)-3-methyl-1-benzofuran-6-carbonitrile
CID 21251515
1,7-dibromodibenzofuran
CID 6427988
7-cyano-4-oxochromene-2-carboxylic acid
CID 151758187

Frequently Asked Questions

What is the IUPAC name of 7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran?
The IUPAC name of 7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran (CID 160842363) is 7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran.
What is the SMILES notation for 7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran?
The canonical SMILES for 7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran is Brc1ccc2c(c1)oc1cc(Br)ccc12.N#Cc1ccc2c(c1)oc1cc(Br)ccc12.
What is the InChIKey of 7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran?
The InChIKey is SIESSMLQMYXAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrNO.C12H6Br2O/c14-9-2-4-11-10-3-1-8(7-15)5-12(10)16-13(11)6-9;13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6H;1-6H.
What are the key properties of 7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran?
7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran has a molecular weight of 598.09 g/mol, XLogP of 9.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromodibenzofuran-3-carbonitrile;3,7-dibromodibenzofuran is sourced from PubChem (CID 160842363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).