2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile

C13H9BrClN3 — CID 64914992

IUPAC2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1ccc(N)cc1Br
InChIInChI=1S/C13H9BrClN3/c14-11-6-10(17)3-4-12(11)18-13-5-9(15)2-1-8(13)7-16/h1-6,18H,17H2
InChIKeyFHUOSZXJZLNSQG-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.30
Rot. Bonds2

About 2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile

2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile (PubChem CID 64914992) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
PubChem CID64914992
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1ccc(N)cc1Br
InChIInChI=1S/C13H9BrClN3/c14-11-6-10(17)3-4-12(11)18-13-5-9(15)2-1-8(13)7-16/h1-6,18H,17H2
InChIKeyFHUOSZXJZLNSQG-UHFFFAOYSA-N
XLogP4.30
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 54.30
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-(4-amino-2-fluoroanilino)-4-chlorobenzonitrile
CID 64914398
2-(4-amino-2-methylanilino)-4-chlorobenzonitrile
CID 64914595
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
2-(2-amino-5-bromo-4-fluoroanilino)-4-chlorobenzonitrile
CID 116736023
2-(2-bromo-4-chloroanilino)benzonitrile
CID 81271318
2-(2-amino-5-bromoanilino)-4-chlorobenzonitrile
CID 65342420
4-chloro-2-(2,5-dichloroanilino)benzonitrile
CID 55194781
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
2-amino-5-(2-bromo-4-chloroanilino)benzonitrile
CID 115499677
3-(2-bromo-4-chloroanilino)pyridine-4-carbonitrile
CID 113269414
2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841595
5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 104722313

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile?
The IUPAC name of 2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile (CID 64914992) is 2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile.
What is the SMILES notation for 2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile?
The canonical SMILES for 2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1Nc1ccc(N)cc1Br.
What is the InChIKey of 2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile?
The InChIKey is FHUOSZXJZLNSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c14-11-6-10(17)3-4-12(11)18-13-5-9(15)2-1-8(13)7-16/h1-6,18H,17H2.
What are the key properties of 2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile?
2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile has a molecular weight of 322.59 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile is sourced from PubChem (CID 64914992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).