3-amino-4-anilinobenzonitrile

C13H11N3 — CID 882492

IUPAC3-amino-4-anilinobenzonitrile
SMILESN#Cc1ccc(Nc2ccccc2)c(N)c1
InChIInChI=1S/C13H11N3/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-8,16H,15H2
InChIKeyIQOJDSWWUHQSEO-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.88
Rot. Bonds2

About 3-amino-4-anilinobenzonitrile

3-amino-4-anilinobenzonitrile (PubChem CID 882492) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-amino-4-anilinobenzonitrile.

Molecular Properties

Compound Name3-amino-4-anilinobenzonitrile
PubChem CID882492
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name3-amino-4-anilinobenzonitrile
SMILESN#Cc1ccc(Nc2ccccc2)c(N)c1
InChIInChI=1S/C13H11N3/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-8,16H,15H2
InChIKeyIQOJDSWWUHQSEO-UHFFFAOYSA-N
XLogP2.88
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-anilinobenzonitrile?
The IUPAC name of 3-amino-4-anilinobenzonitrile (CID 882492) is 3-amino-4-anilinobenzonitrile.
What is the SMILES notation for 3-amino-4-anilinobenzonitrile?
The canonical SMILES for 3-amino-4-anilinobenzonitrile is N#Cc1ccc(Nc2ccccc2)c(N)c1.
What is the InChIKey of 3-amino-4-anilinobenzonitrile?
The InChIKey is IQOJDSWWUHQSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-8,16H,15H2.
What are the key properties of 3-amino-4-anilinobenzonitrile?
3-amino-4-anilinobenzonitrile has a molecular weight of 209.25 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-anilinobenzonitrile is sourced from PubChem (CID 882492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).