[1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene

C18H12N2O3 — CID 155661358

IUPAC[1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene
SMILESO=C=NC(=COC=C(N=C=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H12N2O3/c21-13-19-17(15-7-3-1-4-8-15)11-23-12-18(20-14-22)16-9-5-2-6-10-16/h1-12H
InChIKeyIRQMAYHAJIAEJG-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.67
Rot. Bonds6

About [1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene

[1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene (PubChem CID 155661358) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is [1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene.

Molecular Properties

Compound Name[1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene
PubChem CID155661358
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name[1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene
SMILESO=C=NC(=COC=C(N=C=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H12N2O3/c21-13-19-17(15-7-3-1-4-8-15)11-23-12-18(20-14-22)16-9-5-2-6-10-16/h1-12H
InChIKeyIRQMAYHAJIAEJG-UHFFFAOYSA-N
XLogP3.67
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

benzoyl isocyanate;thiourea
CID 162243838
S-isocyanato benzenecarbothioate
CID 22254045
N'-[(Z)-1-phenylbut-1-enyl]benzenecarboximidamide
CID 145334764
[(E)-2-chloro-1-nitrosoethenyl]benzene
CID 134879196
2-phenoxyacetyl isocyanate
CID 12655631
methylimino(oxo)methane;prop-1-en-2-ylbenzene
CID 157367451
(2-isocyanato-4-phenylbuta-1,3-dienyl)benzene
CID 54479631
benzoyl benzenecarboperoxoate;hydron
CID 20524010
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
2-methoxy-2-phenylethenone
CID 11819198
2-phenylbuta-1,3-diene-1,4-dione
CID 86181605
(2-oxo-1-phenylethenyl) hypochlorite
CID 86622261

Frequently Asked Questions

What is the IUPAC name of [1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene?
The IUPAC name of [1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene (CID 155661358) is [1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene.
What is the SMILES notation for [1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene?
The canonical SMILES for [1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene is O=C=NC(=COC=C(N=C=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene?
The InChIKey is IRQMAYHAJIAEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3/c21-13-19-17(15-7-3-1-4-8-15)11-23-12-18(20-14-22)16-9-5-2-6-10-16/h1-12H.
What are the key properties of [1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene?
[1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene has a molecular weight of 304.31 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-isocyanato-2-(2-isocyanato-2-phenylethenoxy)ethenyl]benzene is sourced from PubChem (CID 155661358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).