2-amino-5-(2-bromo-4-chloroanilino)benzonitrile

C13H9BrClN3 — CID 115499677

IUPAC2-amino-5-(2-bromo-4-chloroanilino)benzonitrile
SMILESN#Cc1cc(Nc2ccc(Cl)cc2Br)ccc1N
InChIInChI=1S/C13H9BrClN3/c14-11-6-9(15)1-4-13(11)18-10-2-3-12(17)8(5-10)7-16/h1-6,18H,17H2
InChIKeyDVQYMLAWUXHLQT-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.30
Rot. Bonds2

About 2-amino-5-(2-bromo-4-chloroanilino)benzonitrile

2-amino-5-(2-bromo-4-chloroanilino)benzonitrile (PubChem CID 115499677) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 2-amino-5-(2-bromo-4-chloroanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(2-bromo-4-chloroanilino)benzonitrile
PubChem CID115499677
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name2-amino-5-(2-bromo-4-chloroanilino)benzonitrile
SMILESN#Cc1cc(Nc2ccc(Cl)cc2Br)ccc1N
InChIInChI=1S/C13H9BrClN3/c14-11-6-9(15)1-4-13(11)18-10-2-3-12(17)8(5-10)7-16/h1-6,18H,17H2
InChIKeyDVQYMLAWUXHLQT-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-amino-5-(2-bromo-4-fluoroanilino)benzonitrile
CID 115499059
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
2-(2-bromo-4-chloroanilino)benzonitrile
CID 81271318
2-(4-amino-2-bromoanilino)-4-chlorobenzonitrile
CID 64914992
2-amino-5-(2-chloro-5-iodoanilino)benzonitrile
CID 114258527
5-(4-chloro-2-cyanoanilino)-2-fluorobenzonitrile
CID 62492574
4-(2-bromo-5-chloroanilino)-2-chlorobenzonitrile
CID 81271577
2-(3-acetyl-4-aminoanilino)-4-chlorobenzonitrile
CID 104612895
2-amino-5-(3,5-dichloro-4-fluoroanilino)benzonitrile
CID 107571548
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-bromo-4-chloroanilino)benzonitrile?
The IUPAC name of 2-amino-5-(2-bromo-4-chloroanilino)benzonitrile (CID 115499677) is 2-amino-5-(2-bromo-4-chloroanilino)benzonitrile.
What is the SMILES notation for 2-amino-5-(2-bromo-4-chloroanilino)benzonitrile?
The canonical SMILES for 2-amino-5-(2-bromo-4-chloroanilino)benzonitrile is N#Cc1cc(Nc2ccc(Cl)cc2Br)ccc1N.
What is the InChIKey of 2-amino-5-(2-bromo-4-chloroanilino)benzonitrile?
The InChIKey is DVQYMLAWUXHLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c14-11-6-9(15)1-4-13(11)18-10-2-3-12(17)8(5-10)7-16/h1-6,18H,17H2.
What are the key properties of 2-amino-5-(2-bromo-4-chloroanilino)benzonitrile?
2-amino-5-(2-bromo-4-chloroanilino)benzonitrile 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-amino-5-(2-bromo-4-chloroanilino)benzonitrile is sourced from PubChem (CID 115499677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).