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

C14H9Br2ClN2O — CID 103414163

IUPAC2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
SMILESCOc1cc(Nc2cccc(Cl)c2C#N)c(Br)cc1Br
InChIInChI=1S/C14H9Br2ClN2O/c1-20-14-6-13(9(15)5-10(14)16)19-12-4-2-3-11(17)8(12)7-18/h2-6,19H,1H3
InChIKeyYAUVEHIGEAINFS-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.49
Rot. Bonds3

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

2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile (PubChem CID 103414163) has the molecular formula C14H9Br2ClN2O and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
PubChem CID103414163
Molecular FormulaC14H9Br2ClN2O
Molecular Weight416.50 g/mol
Exact Mass413.88
IUPAC Name2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
SMILESCOc1cc(Nc2cccc(Cl)c2C#N)c(Br)cc1Br
InChIInChI=1S/C14H9Br2ClN2O/c1-20-14-6-13(9(15)5-10(14)16)19-12-4-2-3-11(17)8(12)7-18/h2-6,19H,1H3
InChIKeyYAUVEHIGEAINFS-UHFFFAOYSA-N
XLogP5.49
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414153
2-(2-bromo-5-chloro-4-methylanilino)-6-chlorobenzonitrile
CID 104723788
2-(3-bromo-2-methylanilino)-6-chlorobenzonitrile
CID 107635100
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzenecarbothioamide
CID 103414359
3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414210
5-bromo-2-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414235
2-(4-chloro-2,5-dimethoxyanilino)-6-fluorobenzonitrile
CID 78916069
2-(2-bromo-5-chloro-4-methylanilino)-6-fluorobenzonitrile
CID 104723792
2-chloro-6-(2,6-dichloroanilino)benzonitrile
CID 65468244
2-(3-bromo-4-fluoroanilino)-6-chlorobenzonitrile
CID 104778816
2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile
CID 114262114
2,4-dibromo-N-[(2,3-dichlorophenyl)methyl]-5-methoxyaniline
CID 103412160

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The IUPAC name of 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile (CID 103414163) is 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The canonical SMILES for 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile is COc1cc(Nc2cccc(Cl)c2C#N)c(Br)cc1Br.
What is the InChIKey of 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile?
The InChIKey is YAUVEHIGEAINFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClN2O/c1-20-14-6-13(9(15)5-10(14)16)19-12-4-2-3-11(17)8(12)7-18/h2-6,19H,1H3.
What are the key properties of 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile?
2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile has a molecular weight of 416.50 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,4-dibromo-5-methoxyanilino)benzonitrile is sourced from PubChem (CID 103414163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).