2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile

C14H9Br3N2O — CID 103414153

IUPAC2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
SMILESCOc1cc(Nc2cccc(Br)c2C#N)c(Br)cc1Br
InChIInChI=1S/C14H9Br3N2O/c1-20-14-6-13(10(16)5-11(14)17)19-12-4-2-3-9(15)8(12)7-18/h2-6,19H,1H3
InChIKeyQPSNERIKJMMWHP-UHFFFAOYSA-N
MW460.95 g/mol
LogP5.60
Rot. Bonds3

About 2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile

2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile (PubChem CID 103414153) has the molecular formula C14H9Br3N2O and a molecular weight of 460.95 g/mol. Its IUPAC name is 2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
PubChem CID103414153
Molecular FormulaC14H9Br3N2O
Molecular Weight460.95 g/mol
Exact Mass457.83
IUPAC Name2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
SMILESCOc1cc(Nc2cccc(Br)c2C#N)c(Br)cc1Br
InChIInChI=1S/C14H9Br3N2O/c1-20-14-6-13(10(16)5-11(14)17)19-12-4-2-3-9(15)8(12)7-18/h2-6,19H,1H3
InChIKeyQPSNERIKJMMWHP-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

2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414163
3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414210
2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504
5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414235
2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
CID 114880644
2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
CID 114881040
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
CID 103414359
N-(3-bromo-2-cyanophenyl)-5-chloro-2-methoxybenzenesulfonamide
CID 172538343
2-bromo-6-(2,3,4,5,6-pentafluoroanilino)benzonitrile
CID 114881261
2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile
CID 107635100
2-(4-chloro-2,5-dimethoxyanilino)-6-fluorobenzonitrile
CID 78916069
2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
CID 114880674

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The IUPAC name of 2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile (CID 103414153) is 2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The canonical SMILES for 2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile is COc1cc(Nc2cccc(Br)c2C#N)c(Br)cc1Br.
What is the InChIKey of 2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The InChIKey is QPSNERIKJMMWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3N2O/c1-20-14-6-13(10(16)5-11(14)17)19-12-4-2-3-9(15)8(12)7-18/h2-6,19H,1H3.
What are the key properties of 2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile?
2-bromo-6-(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 2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile is sourced from PubChem (CID 103414153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).