(1,2-diisocyanato-2-phenylethenyl)benzene

C16H10N2O2 — CID 91387235

IUPAC(1,2-diisocyanato-2-phenylethenyl)benzene
SMILESO=C=NC(=C(N=C=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H10N2O2/c19-11-17-15(13-7-3-1-4-8-13)16(18-12-20)14-9-5-2-6-10-14/h1-10H
InChIKeyWXJROPHNBFDSQJ-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.18
Rot. Bonds4

About (1,2-diisocyanato-2-phenylethenyl)benzene

(1,2-diisocyanato-2-phenylethenyl)benzene (PubChem CID 91387235) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is (1,2-diisocyanato-2-phenylethenyl)benzene.

Molecular Properties

Compound Name(1,2-diisocyanato-2-phenylethenyl)benzene
PubChem CID91387235
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name(1,2-diisocyanato-2-phenylethenyl)benzene
SMILESO=C=NC(=C(N=C=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H10N2O2/c19-11-17-15(13-7-3-1-4-8-13)16(18-12-20)14-9-5-2-6-10-14/h1-10H
InChIKeyWXJROPHNBFDSQJ-UHFFFAOYSA-N
XLogP3.18
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,2-diisocyanato-2-phenylethenyl)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 (1,2-diisocyanato-2-phenylethenyl)benzene?
The IUPAC name of (1,2-diisocyanato-2-phenylethenyl)benzene (CID 91387235) is (1,2-diisocyanato-2-phenylethenyl)benzene.
What is the SMILES notation for (1,2-diisocyanato-2-phenylethenyl)benzene?
The canonical SMILES for (1,2-diisocyanato-2-phenylethenyl)benzene is O=C=NC(=C(N=C=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (1,2-diisocyanato-2-phenylethenyl)benzene?
The InChIKey is WXJROPHNBFDSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c19-11-17-15(13-7-3-1-4-8-13)16(18-12-20)14-9-5-2-6-10-14/h1-10H.
What are the key properties of (1,2-diisocyanato-2-phenylethenyl)benzene?
(1,2-diisocyanato-2-phenylethenyl)benzene has a molecular weight of 262.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-diisocyanato-2-phenylethenyl)benzene is sourced from PubChem (CID 91387235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).