3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile

C20H15N3 — CID 118682362

IUPAC3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile
SMILES[H]/N=C(\c1ccc(-c2cccc(C#N)c2)cc1)c1ccccc1N
InChIInChI=1S/C20H15N3/c21-13-14-4-3-5-17(12-14)15-8-10-16(11-9-15)20(23)18-6-1-2-7-19(18)22/h1-12,23H,22H2/b23-20+
InChIKeyHHRGYFZLUNKDOU-BSYVCWPDSA-N
MW297.36 g/mol
LogP4.22
Rot. Bonds3

About 3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile

3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile (PubChem CID 118682362) has the molecular formula C20H15N3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile
PubChem CID118682362
Molecular FormulaC20H15N3
Molecular Weight297.36 g/mol
Exact Mass297.13
IUPAC Name3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile
SMILES[H]/N=C(\c1ccc(-c2cccc(C#N)c2)cc1)c1ccccc1N
InChIInChI=1S/C20H15N3/c21-13-14-4-3-5-17(12-14)15-8-10-16(11-9-15)20(23)18-6-1-2-7-19(18)22/h1-12,23H,22H2/b23-20+
InChIKeyHHRGYFZLUNKDOU-BSYVCWPDSA-N
XLogP4.22
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile?
The IUPAC name of 3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile (CID 118682362) is 3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile?
The canonical SMILES for 3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile is [H]/N=C(\c1ccc(-c2cccc(C#N)c2)cc1)c1ccccc1N.
What is the InChIKey of 3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile?
The InChIKey is HHRGYFZLUNKDOU-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H15N3/c21-13-14-4-3-5-17(12-14)15-8-10-16(11-9-15)20(23)18-6-1-2-7-19(18)22/h1-12,23H,22H2/b23-20+.
What are the key properties of 3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile?
3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile has a molecular weight of 297.36 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminobenzenecarboximidoyl)phenyl]benzonitrile is sourced from PubChem (CID 118682362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).