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

C14H9Br3N2O — CID 103414210

IUPAC3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
SMILESCOc1cc(Nc2ccc(C#N)cc2Br)c(Br)cc1Br
InChIInChI=1S/C14H9Br3N2O/c1-20-14-6-13(10(16)5-11(14)17)19-12-3-2-8(7-18)4-9(12)15/h2-6,19H,1H3
InChIKeyHIWJPNXCGMPTDE-UHFFFAOYSA-N
MW460.95 g/mol
LogP5.60
Rot. Bonds3

About 3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile

3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile (PubChem CID 103414210) has the molecular formula C14H9Br3N2O and a molecular weight of 460.95 g/mol. Its IUPAC name is 3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
PubChem CID103414210
Molecular FormulaC14H9Br3N2O
Molecular Weight460.95 g/mol
Exact Mass457.83
IUPAC Name3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
SMILESCOc1cc(Nc2ccc(C#N)cc2Br)c(Br)cc1Br
InChIInChI=1S/C14H9Br3N2O/c1-20-14-6-13(10(16)5-11(14)17)19-12-3-2-8(7-18)4-9(12)15/h2-6,19H,1H3
InChIKeyHIWJPNXCGMPTDE-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-(4-fluoro-2-methoxyanilino)benzonitrile
CID 82798283
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843
5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414235
2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414153
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414163
4-(4-bromo-3-methoxyanilino)-3-fluorobenzonitrile
CID 82867653
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
3-bromo-4-(2-propan-2-ylanilino)benzonitrile
CID 82797986
3-bromo-4-[2-(trifluoromethoxy)anilino]benzonitrile
CID 82785825
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The IUPAC name of 3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile (CID 103414210) is 3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The canonical SMILES for 3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile is COc1cc(Nc2ccc(C#N)cc2Br)c(Br)cc1Br.
What is the InChIKey of 3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The InChIKey is HIWJPNXCGMPTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br3N2O/c1-20-14-6-13(10(16)5-11(14)17)19-12-3-2-8(7-18)4-9(12)15/h2-6,19H,1H3.
What are the key properties of 3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile?
3-bromo-4-(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 3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile is sourced from PubChem (CID 103414210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).