1-isocyano-4-[(4-isocyanophenyl)methyl]benzene

C15H10N2 — CID 523152

IUPAC1-isocyano-4-[(4-isocyanophenyl)methyl]benzene
SMILES[C-]#[N+]c1ccc(Cc2ccc([N+]#[C-])cc2)cc1
InChIInChI=1S/C15H10N2/c1-16-14-7-3-12(4-8-14)11-13-5-9-15(17-2)10-6-13/h3-10H,11H2
InChIKeySYRYWPVKZTYAFV-UHFFFAOYSA-N
MW218.26 g/mol
LogP4.38
Rot. Bonds2

About 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene

1-isocyano-4-[(4-isocyanophenyl)methyl]benzene (PubChem CID 523152) has the molecular formula C15H10N2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene.

Molecular Properties

Compound Name1-isocyano-4-[(4-isocyanophenyl)methyl]benzene
PubChem CID523152
Molecular FormulaC15H10N2
Molecular Weight218.26 g/mol
Exact Mass218.08
IUPAC Name1-isocyano-4-[(4-isocyanophenyl)methyl]benzene
SMILES[C-]#[N+]c1ccc(Cc2ccc([N+]#[C-])cc2)cc1
InChIInChI=1S/C15H10N2/c1-16-14-7-3-12(4-8-14)11-13-5-9-15(17-2)10-6-13/h3-10H,11H2
InChIKeySYRYWPVKZTYAFV-UHFFFAOYSA-N
XLogP4.38
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene?
The IUPAC name of 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene (CID 523152) is 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene.
What is the SMILES notation for 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene?
The canonical SMILES for 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene is [C-]#[N+]c1ccc(Cc2ccc([N+]#[C-])cc2)cc1.
What is the InChIKey of 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene?
The InChIKey is SYRYWPVKZTYAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2/c1-16-14-7-3-12(4-8-14)11-13-5-9-15(17-2)10-6-13/h3-10H,11H2.
What are the key properties of 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene?
1-isocyano-4-[(4-isocyanophenyl)methyl]benzene has a molecular weight of 218.26 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-[(4-isocyanophenyl)methyl]benzene is sourced from PubChem (CID 523152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).