4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile

C14H9BrCl2N2 — CID 114901264

IUPAC4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile
SMILESCc1ccc(Cl)c(Nc2cc(Br)ccc2C#N)c1Cl
InChIInChI=1S/C14H9BrCl2N2/c1-8-2-5-11(16)14(13(8)17)19-12-6-10(15)4-3-9(12)7-18/h2-6,19H,1H3
InChIKeyHFSZZNVRXJLOCN-UHFFFAOYSA-N
MW356.05 g/mol
LogP5.68
Rot. Bonds2

About 4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile

4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile (PubChem CID 114901264) has the molecular formula C14H9BrCl2N2 and a molecular weight of 356.05 g/mol. Its IUPAC name is 4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile
PubChem CID114901264
Molecular FormulaC14H9BrCl2N2
Molecular Weight356.05 g/mol
Exact Mass353.93
IUPAC Name4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile
SMILESCc1ccc(Cl)c(Nc2cc(Br)ccc2C#N)c1Cl
InChIInChI=1S/C14H9BrCl2N2/c1-8-2-5-11(16)14(13(8)17)19-12-6-10(15)4-3-9(12)7-18/h2-6,19H,1H3
InChIKeyHFSZZNVRXJLOCN-UHFFFAOYSA-N
XLogP5.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.05
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107798558
4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
CID 81282579
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile
CID 107797069
4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103586124
4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107800105
4-bromo-2-(hydroxyamino)benzonitrile
CID 130500579
4-bromo-2-(methylamino)benzonitrile
CID 24903089
4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile
CID 114901396
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzonitrile
CID 114902260
2-(3-amino-5-methylanilino)-4-bromobenzonitrile
CID 107797158
4-bromo-2-(2-bromo-4,6-difluoroanilino)benzonitrile
CID 114901411

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile?
The IUPAC name of 4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile (CID 114901264) is 4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile?
The canonical SMILES for 4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile is Cc1ccc(Cl)c(Nc2cc(Br)ccc2C#N)c1Cl.
What is the InChIKey of 4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile?
The InChIKey is HFSZZNVRXJLOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2/c1-8-2-5-11(16)14(13(8)17)19-12-6-10(15)4-3-9(12)7-18/h2-6,19H,1H3.
What are the key properties of 4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile?
4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile has a molecular weight of 356.05 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile is sourced from PubChem (CID 114901264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).