4-isocyanato-N-(4-isocyanatophenyl)aniline

C14H9N3O2 — CID 15607500

IUPAC4-isocyanato-N-(4-isocyanatophenyl)aniline
SMILESO=C=Nc1ccc(Nc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C14H9N3O2/c18-9-15-11-1-5-13(6-2-11)17-14-7-3-12(4-8-14)16-10-19/h1-8,17H
InChIKeySFCCACRRYHXHFA-UHFFFAOYSA-N
MW251.25 g/mol
LogP3.36
Rot. Bonds4

About 4-isocyanato-N-(4-isocyanatophenyl)aniline

4-isocyanato-N-(4-isocyanatophenyl)aniline (PubChem CID 15607500) has the molecular formula C14H9N3O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 4-isocyanato-N-(4-isocyanatophenyl)aniline.

Molecular Properties

Compound Name4-isocyanato-N-(4-isocyanatophenyl)aniline
PubChem CID15607500
Molecular FormulaC14H9N3O2
Molecular Weight251.25 g/mol
Exact Mass251.07
IUPAC Name4-isocyanato-N-(4-isocyanatophenyl)aniline
SMILESO=C=Nc1ccc(Nc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C14H9N3O2/c18-9-15-11-1-5-13(6-2-11)17-14-7-3-12(4-8-14)16-10-19/h1-8,17H
InChIKeySFCCACRRYHXHFA-UHFFFAOYSA-N
XLogP3.36
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-isocyanato-N-(4-isocyanatophenyl)aniline 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 4-isocyanato-N-(4-isocyanatophenyl)aniline?
The IUPAC name of 4-isocyanato-N-(4-isocyanatophenyl)aniline (CID 15607500) is 4-isocyanato-N-(4-isocyanatophenyl)aniline.
What is the SMILES notation for 4-isocyanato-N-(4-isocyanatophenyl)aniline?
The canonical SMILES for 4-isocyanato-N-(4-isocyanatophenyl)aniline is O=C=Nc1ccc(Nc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 4-isocyanato-N-(4-isocyanatophenyl)aniline?
The InChIKey is SFCCACRRYHXHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2/c18-9-15-11-1-5-13(6-2-11)17-14-7-3-12(4-8-14)16-10-19/h1-8,17H.
What are the key properties of 4-isocyanato-N-(4-isocyanatophenyl)aniline?
4-isocyanato-N-(4-isocyanatophenyl)aniline has a molecular weight of 251.25 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-N-(4-isocyanatophenyl)aniline is sourced from PubChem (CID 15607500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).