3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile

C16H11N3 — CID 5372722

IUPAC3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2ccc(C#N)cc2N)cc1
InChIInChI=1S/C16H11N3/c17-10-13-3-1-12(2-4-13)5-7-15-8-6-14(11-18)9-16(15)19/h1-9H,19H2/b7-5+
InChIKeyMIVFJBMHAKTTNQ-FNORWQNLSA-N
MW245.28 g/mol
LogP3.18
Rot. Bonds2

About 3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile

3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile (PubChem CID 5372722) has the molecular formula C16H11N3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile
PubChem CID5372722
Molecular FormulaC16H11N3
Molecular Weight245.28 g/mol
Exact Mass245.10
IUPAC Name3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2ccc(C#N)cc2N)cc1
InChIInChI=1S/C16H11N3/c17-10-13-3-1-12(2-4-13)5-7-15-8-6-14(11-18)9-16(15)19/h1-9H,19H2/b7-5+
InChIKeyMIVFJBMHAKTTNQ-FNORWQNLSA-N
XLogP3.18
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 100941725
2-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 10497783
4-[(E)-2-[3,5-bis[(E)-2-(4-bromophenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 102018905
4-[(E)-2-(2-iodophenyl)ethenyl]benzonitrile
CID 66772066
4-[2-[4-[2-(2-methylphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 142825891
4-[(E)-2-[4-(4-cyanoanilino)phenyl]ethenyl]benzonitrile
CID 101467306
4-prop-1-enylbenzonitrile
CID 68719840
4-[(E)-2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-2,5-bis(N-phenylanilino)phenyl]ethenyl]benzonitrile
CID 102485481
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404
4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
5-amino-2-[2-(4-chlorophenyl)ethenyl]benzonitrile
CID 154087264

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile?
The IUPAC name of 3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile (CID 5372722) is 3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile.
What is the SMILES notation for 3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile?
The canonical SMILES for 3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2ccc(C#N)cc2N)cc1.
What is the InChIKey of 3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile?
The InChIKey is MIVFJBMHAKTTNQ-FNORWQNLSA-N. The full InChI is InChI=1S/C16H11N3/c17-10-13-3-1-12(2-4-13)5-7-15-8-6-14(11-18)9-16(15)19/h1-9H,19H2/b7-5+.
What are the key properties of 3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile?
3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile has a molecular weight of 245.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(E)-2-(4-cyanophenyl)ethenyl]benzonitrile is sourced from PubChem (CID 5372722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).