2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile

C13H8BrCl2N3 — CID 107797069

IUPAC2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C13H8BrCl2N3/c14-8-2-1-7(6-17)12(3-8)19-13-5-10(16)9(15)4-11(13)18/h1-5,19H,18H2
InChIKeyZLNJVSYDJFBFGZ-UHFFFAOYSA-N
MW357.04 g/mol
LogP4.95
Rot. Bonds2

About 2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile

2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile (PubChem CID 107797069) has the molecular formula C13H8BrCl2N3 and a molecular weight of 357.04 g/mol. Its IUPAC name is 2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile.

Molecular Properties

Compound Name2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile
PubChem CID107797069
Molecular FormulaC13H8BrCl2N3
Molecular Weight357.04 g/mol
Exact Mass354.93
IUPAC Name2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cc(Cl)c(Cl)cc1N
InChIInChI=1S/C13H8BrCl2N3/c14-8-2-1-7(6-17)12(3-8)19-13-5-10(16)9(15)4-11(13)18/h1-5,19H,18H2
InChIKeyZLNJVSYDJFBFGZ-UHFFFAOYSA-N
XLogP4.95
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.04
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-5-bromoanilino)-4-chlorobenzonitrile
CID 65342420
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile
CID 114901396
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile
CID 116736023
2-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)amino]-4-bromobenzonitrile
CID 107797097
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-bromobenzonitrile
CID 107801715
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107800073
4-bromo-2-(hydroxyamino)benzonitrile
CID 130500579
4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 29066726
4-amino-N-(5-bromo-2-cyanophenyl)-3-chlorobenzamide
CID 107796977
2-[(3-amino-5-bromo-4-pyridinyl)amino]-4-bromobenzonitrile
CID 114002435

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile?
The IUPAC name of 2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile (CID 107797069) is 2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile.
What is the SMILES notation for 2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile?
The canonical SMILES for 2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile is N#Cc1ccc(Br)cc1Nc1cc(Cl)c(Cl)cc1N.
What is the InChIKey of 2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile?
The InChIKey is ZLNJVSYDJFBFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2N3/c14-8-2-1-7(6-17)12(3-8)19-13-5-10(16)9(15)4-11(13)18/h1-5,19H,18H2.
What are the key properties of 2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile?
2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile has a molecular weight of 357.04 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile is sourced from PubChem (CID 107797069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).