4-(2-iminoethyl)benzonitrile

C9H8N2 — CID 155605693

IUPAC4-(2-iminoethyl)benzonitrile
SMILES[H]/N=C/Cc1ccc(C#N)cc1
InChIInChI=1S/C9H8N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4,6,10H,5H2/b10-6+
InChIKeyYYPRQFGOCKRYID-UXBLZVDNSA-N
MW144.18 g/mol
LogP1.75
Rot. Bonds2

About 4-(2-iminoethyl)benzonitrile

4-(2-iminoethyl)benzonitrile (PubChem CID 155605693) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 4-(2-iminoethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-iminoethyl)benzonitrile
PubChem CID155605693
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name4-(2-iminoethyl)benzonitrile
SMILES[H]/N=C/Cc1ccc(C#N)cc1
InChIInChI=1S/C9H8N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4,6,10H,5H2/b10-6+
InChIKeyYYPRQFGOCKRYID-UXBLZVDNSA-N
XLogP1.75
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-cyanophenyl)-N-methylbut-2-enamide
CID 143880996
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
N-methylmethanamine;4-prop-2-enylbenzonitrile
CID 142157746
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-(3-cyanopropyl)benzonitrile
CID 83927462
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-(2-hydroxyethyl)benzonitrile
CID 2800815
4-ethylbenzonitrile;fluoromethane
CID 143083977
CID 139265768
CID 139265768
(4-cyanophenyl)methyl formate
CID 18398424
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515

Frequently Asked Questions

What is the IUPAC name of 4-(2-iminoethyl)benzonitrile?
The IUPAC name of 4-(2-iminoethyl)benzonitrile (CID 155605693) is 4-(2-iminoethyl)benzonitrile.
What is the SMILES notation for 4-(2-iminoethyl)benzonitrile?
The canonical SMILES for 4-(2-iminoethyl)benzonitrile is [H]/N=C/Cc1ccc(C#N)cc1.
What is the InChIKey of 4-(2-iminoethyl)benzonitrile?
The InChIKey is YYPRQFGOCKRYID-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H8N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4,6,10H,5H2/b10-6+.
What are the key properties of 4-(2-iminoethyl)benzonitrile?
4-(2-iminoethyl)benzonitrile has a molecular weight of 144.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iminoethyl)benzonitrile is sourced from PubChem (CID 155605693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).