1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene

C16H10N2O2 — CID 135122501

IUPAC1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene
SMILESO=C=Nc1cccc(N=C=O)c1/C=C/c1ccccc1
InChIInChI=1S/C16H10N2O2/c19-11-17-15-7-4-8-16(18-12-20)14(15)10-9-13-5-2-1-3-6-13/h1-10H/b10-9+
InChIKeyJKUZNKSIXGRAEJ-MDZDMXLPSA-N
MW262.27 g/mol
LogP3.79
Rot. Bonds4

About 1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene

1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene (PubChem CID 135122501) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene.

Molecular Properties

Compound Name1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene
PubChem CID135122501
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene
SMILESO=C=Nc1cccc(N=C=O)c1/C=C/c1ccccc1
InChIInChI=1S/C16H10N2O2/c19-11-17-15-7-4-8-16(18-12-20)14(15)10-9-13-5-2-1-3-6-13/h1-10H/b10-9+
InChIKeyJKUZNKSIXGRAEJ-MDZDMXLPSA-N
XLogP3.79
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 ≤ 53.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene?
The IUPAC name of 1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene (CID 135122501) is 1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene.
What is the SMILES notation for 1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene?
The canonical SMILES for 1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene is O=C=Nc1cccc(N=C=O)c1/C=C/c1ccccc1.
What is the InChIKey of 1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene?
The InChIKey is JKUZNKSIXGRAEJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H10N2O2/c19-11-17-15-7-4-8-16(18-12-20)14(15)10-9-13-5-2-1-3-6-13/h1-10H/b10-9+.
What are the key properties of 1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene?
1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene has a molecular weight of 262.27 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene is sourced from PubChem (CID 135122501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).