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

C14H9BrN4 — CID 82702495

IUPAC2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
SMILESN#Cc1cc(Nc2ccc(Br)cc2C#N)ccc1N
InChIInChI=1S/C14H9BrN4/c15-11-1-4-14(10(5-11)8-17)19-12-2-3-13(18)9(6-12)7-16/h1-6,19H,18H2
InChIKeyAMEYZDRLWRWCCC-UHFFFAOYSA-N
MW313.16 g/mol
LogP3.52
Rot. Bonds2

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

2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile (PubChem CID 82702495) has the molecular formula C14H9BrN4 and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
PubChem CID82702495
Molecular FormulaC14H9BrN4
Molecular Weight313.16 g/mol
Exact Mass312.00
IUPAC Name2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
SMILESN#Cc1cc(Nc2ccc(Br)cc2C#N)ccc1N
InChIInChI=1S/C14H9BrN4/c15-11-1-4-14(10(5-11)8-17)19-12-2-3-13(18)9(6-12)7-16/h1-6,19H,18H2
InChIKeyAMEYZDRLWRWCCC-UHFFFAOYSA-N
XLogP3.52
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
2-amino-5-(4-amino-3-cyanoanilino)benzonitrile
CID 162352092
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
2-amino-5-(2-bromo-4-chloroanilino)benzonitrile
CID 115499677
2-amino-5-(2-bromo-4-fluoroanilino)benzonitrile
CID 115499059
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
2-amino-5-(4-bromo-2,6-dimethylanilino)benzonitrile
CID 115499574
2-amino-5-(4-bromo-3-fluoroanilino)benzonitrile
CID 115499569
2-(2-amino-5-bromoanilino)-5-fluorobenzonitrile
CID 82014339
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
2-amino-5-(2-methylanilino)benzonitrile
CID 113323831
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile?
The IUPAC name of 2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile (CID 82702495) is 2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile.
What is the SMILES notation for 2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile?
The canonical SMILES for 2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile is N#Cc1cc(Nc2ccc(Br)cc2C#N)ccc1N.
What is the InChIKey of 2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile?
The InChIKey is AMEYZDRLWRWCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4/c15-11-1-4-14(10(5-11)8-17)19-12-2-3-13(18)9(6-12)7-16/h1-6,19H,18H2.
What are the key properties of 2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile?
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile has a molecular weight of 313.16 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile is sourced from PubChem (CID 82702495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).