4-(4-isocyanophenyl)benzonitrile

C14H8N2 — CID 22899905

IUPAC4-(4-isocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C14H8N2/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-9H
InChIKeyJJYLCDPHJDUOQK-UHFFFAOYSA-N
MW204.23 g/mol
LogP3.78
Rot. Bonds1

About 4-(4-isocyanophenyl)benzonitrile

4-(4-isocyanophenyl)benzonitrile (PubChem CID 22899905) has the molecular formula C14H8N2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-(4-isocyanophenyl)benzonitrile.

Molecular Properties

Compound Name4-(4-isocyanophenyl)benzonitrile
PubChem CID22899905
Molecular FormulaC14H8N2
Molecular Weight204.23 g/mol
Exact Mass204.07
IUPAC Name4-(4-isocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C14H8N2/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-9H
InChIKeyJJYLCDPHJDUOQK-UHFFFAOYSA-N
XLogP3.78
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
CID 59711145
CID 59711145
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
CID 140870591
6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 58774670
6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 58478021
bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
CID 140889023
4-[3-bromo-5-(4-isocyanophenyl)thiophen-2-yl]benzonitrile
CID 123380053
[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite
CID 22894511

Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanophenyl)benzonitrile?
The IUPAC name of 4-(4-isocyanophenyl)benzonitrile (CID 22899905) is 4-(4-isocyanophenyl)benzonitrile.
What is the SMILES notation for 4-(4-isocyanophenyl)benzonitrile?
The canonical SMILES for 4-(4-isocyanophenyl)benzonitrile is [C-]#[N+]c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-(4-isocyanophenyl)benzonitrile?
The InChIKey is JJYLCDPHJDUOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2/c1-16-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-9H.
What are the key properties of 4-(4-isocyanophenyl)benzonitrile?
4-(4-isocyanophenyl)benzonitrile has a molecular weight of 204.23 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanophenyl)benzonitrile is sourced from PubChem (CID 22899905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).