5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile

C14H9Br3N2O — CID 103414235

IUPAC5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile
SMILESCOc1cc(Nc2ccc(Br)cc2C#N)c(Br)cc1Br
InChIInChI=1S/C14H9Br3N2O/c1-20-14-6-13(10(16)5-11(14)17)19-12-3-2-9(15)4-8(12)7-18/h2-6,19H,1H3
InChIKeyXDSWIGNLBRAGKI-UHFFFAOYSA-N
MW460.95 g/mol
LogP5.60
Rot. Bonds3

About 5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile

5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile (PubChem CID 103414235) has the molecular formula C14H9Br3N2O and a molecular weight of 460.95 g/mol. Its IUPAC name is 5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile
PubChem CID103414235
Molecular FormulaC14H9Br3N2O
Molecular Weight460.95 g/mol
Exact Mass457.83
IUPAC Name5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile
SMILESCOc1cc(Nc2ccc(Br)cc2C#N)c(Br)cc1Br
InChIInChI=1S/C14H9Br3N2O/c1-20-14-6-13(10(16)5-11(14)17)19-12-3-2-9(15)4-8(12)7-18/h2-6,19H,1H3
InChIKeyXDSWIGNLBRAGKI-UHFFFAOYSA-N
XLogP5.60
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.95
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414210
2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414153
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
2-(2,5-dibromoanilino)-5-methylbenzonitrile
CID 114016820
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414163
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337
2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile
CID 107797175
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
1-(4-bromo-2-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 82695331
2-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-5-bromobenzonitrile
CID 82713039
5-bromo-2-[1-(3,4-dimethoxyphenyl)ethylamino]benzonitrile
CID 133407162

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The IUPAC name of 5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile (CID 103414235) is 5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The canonical SMILES for 5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile is COc1cc(Nc2ccc(Br)cc2C#N)c(Br)cc1Br.
What is the InChIKey of 5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The InChIKey is XDSWIGNLBRAGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3N2O/c1-20-14-6-13(10(16)5-11(14)17)19-12-3-2-9(15)4-8(12)7-18/h2-6,19H,1H3.
What are the key properties of 5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile?
5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile has a molecular weight of 460.95 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile is sourced from PubChem (CID 103414235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).