5-amino-2-(5-ethylfuran-2-yl)benzonitrile

C13H12N2O — CID 62344992

IUPAC5-amino-2-(5-ethylfuran-2-yl)benzonitrile
SMILESCCc1ccc(-c2ccc(N)cc2C#N)o1
InChIInChI=1S/C13H12N2O/c1-2-11-4-6-13(16-11)12-5-3-10(15)7-9(12)8-14/h3-7H,2,15H2,1H3
InChIKeyZJMOMFHDYPZQEH-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.96
Rot. Bonds2

About 5-amino-2-(5-ethylfuran-2-yl)benzonitrile

5-amino-2-(5-ethylfuran-2-yl)benzonitrile (PubChem CID 62344992) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-amino-2-(5-ethylfuran-2-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(5-ethylfuran-2-yl)benzonitrile
PubChem CID62344992
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name5-amino-2-(5-ethylfuran-2-yl)benzonitrile
SMILESCCc1ccc(-c2ccc(N)cc2C#N)o1
InChIInChI=1S/C13H12N2O/c1-2-11-4-6-13(16-11)12-5-3-10(15)7-9(12)8-14/h3-7H,2,15H2,1H3
InChIKeyZJMOMFHDYPZQEH-UHFFFAOYSA-N
XLogP2.96
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
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 5-amino-2-(5-ethylfuran-2-yl)benzonitrile?
The IUPAC name of 5-amino-2-(5-ethylfuran-2-yl)benzonitrile (CID 62344992) is 5-amino-2-(5-ethylfuran-2-yl)benzonitrile.
What is the SMILES notation for 5-amino-2-(5-ethylfuran-2-yl)benzonitrile?
The canonical SMILES for 5-amino-2-(5-ethylfuran-2-yl)benzonitrile is CCc1ccc(-c2ccc(N)cc2C#N)o1.
What is the InChIKey of 5-amino-2-(5-ethylfuran-2-yl)benzonitrile?
The InChIKey is ZJMOMFHDYPZQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-2-11-4-6-13(16-11)12-5-3-10(15)7-9(12)8-14/h3-7H,2,15H2,1H3.
What are the key properties of 5-amino-2-(5-ethylfuran-2-yl)benzonitrile?
5-amino-2-(5-ethylfuran-2-yl)benzonitrile has a molecular weight of 212.25 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(5-ethylfuran-2-yl)benzonitrile is sourced from PubChem (CID 62344992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).