4-Isocyanobenzonitrile

C8H4N2 — CID 449775

IUPAC4-isocyanobenzonitrile
SMILES[C-]#[N+]C1=CC=C(C=C1)C#N
InChIInChI=1S/C8H4N2/c1-10-8-4-2-7(6-9)3-5-8/h2-5H
InChIKeyCIROOWQVERYDSK-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.90
Rot. Bonds

About 4-Isocyanobenzonitrile

4-Isocyanobenzonitrile (PubChem CID 449775) has the molecular formula C8H4N2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 4-isocyanobenzonitrile.

Molecular Properties

Compound Name4-Isocyanobenzonitrile
PubChem CID449775
Molecular FormulaC8H4N2
Molecular Weight128.13 g/mol
Exact Mass128.04
IUPAC Name4-isocyanobenzonitrile
SMILES[C-]#[N+]C1=CC=C(C=C1)C#N
InChIInChI=1S/C8H4N2/c1-10-8-4-2-7(6-9)3-5-8/h2-5H
InChIKeyCIROOWQVERYDSK-UHFFFAOYSA-N
XLogP0.90
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity194

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-Isocyanobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Aminobenzonitrile
CID 72913
4-Aminobenzonitrile
CID 13396
p-Nitrophenylacetonitrile
CID 68386
3-Aminobenzonitrile
CID 16702
3,3-Dimethyl-1-(4-methylphenyl)-1-triazene
CID 81618
4-Nitrobenzonitrile
CID 12090
p-(Dimethylamino)cinnamonitrile
CID 5374281
4-Aminostyrene
CID 73700
p-Tolyl isothiocyanate
CID 12149
4-Amino-2,5-difluorobenzonitrile
CID 2735900
4-Amino-3-iodobenzonitrile
CID 4416395
4-Aminophenylacetonitrile
CID 77000

Frequently Asked Questions

What is the IUPAC name of 4-Isocyanobenzonitrile?
The IUPAC name of 4-Isocyanobenzonitrile (CID 449775) is 4-isocyanobenzonitrile.
What is the SMILES notation for 4-Isocyanobenzonitrile?
The canonical SMILES for 4-Isocyanobenzonitrile is [C-]#[N+]C1=CC=C(C=C1)C#N.
What is the InChIKey of 4-Isocyanobenzonitrile?
The InChIKey is CIROOWQVERYDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2/c1-10-8-4-2-7(6-9)3-5-8/h2-5H.
What are the key properties of 4-Isocyanobenzonitrile?
4-Isocyanobenzonitrile has a molecular weight of 128.13 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Isocyanobenzonitrile is sourced from PubChem (CID 449775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).