(3,5-diisocyanato-2-methylphenyl) cyanate

C10H5N3O3 — CID 22157796

IUPAC(3,5-diisocyanato-2-methylphenyl) cyanate
SMILESCc1c(N=C=O)cc(N=C=O)cc1OC#N
InChIInChI=1S/C10H5N3O3/c1-7-9(13-6-15)2-8(12-5-14)3-10(7)16-4-11/h2-3H,1H3
InChIKeyGWVYBWCGBOJIFV-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.79
Rot. Bonds3

About (3,5-diisocyanato-2-methylphenyl) cyanate

(3,5-diisocyanato-2-methylphenyl) cyanate (PubChem CID 22157796) has the molecular formula C10H5N3O3 and a molecular weight of 215.17 g/mol. Its IUPAC name is (3,5-diisocyanato-2-methylphenyl) cyanate.

Molecular Properties

Compound Name(3,5-diisocyanato-2-methylphenyl) cyanate
PubChem CID22157796
Molecular FormulaC10H5N3O3
Molecular Weight215.17 g/mol
Exact Mass215.03
IUPAC Name(3,5-diisocyanato-2-methylphenyl) cyanate
SMILESCc1c(N=C=O)cc(N=C=O)cc1OC#N
InChIInChI=1S/C10H5N3O3/c1-7-9(13-6-15)2-8(12-5-14)3-10(7)16-4-11/h2-3H,1H3
InChIKeyGWVYBWCGBOJIFV-UHFFFAOYSA-N
XLogP1.79
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-diisocyanato-2-methylphenyl) cyanate?
The IUPAC name of (3,5-diisocyanato-2-methylphenyl) cyanate (CID 22157796) is (3,5-diisocyanato-2-methylphenyl) cyanate.
What is the SMILES notation for (3,5-diisocyanato-2-methylphenyl) cyanate?
The canonical SMILES for (3,5-diisocyanato-2-methylphenyl) cyanate is Cc1c(N=C=O)cc(N=C=O)cc1OC#N.
What is the InChIKey of (3,5-diisocyanato-2-methylphenyl) cyanate?
The InChIKey is GWVYBWCGBOJIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O3/c1-7-9(13-6-15)2-8(12-5-14)3-10(7)16-4-11/h2-3H,1H3.
What are the key properties of (3,5-diisocyanato-2-methylphenyl) cyanate?
(3,5-diisocyanato-2-methylphenyl) cyanate has a molecular weight of 215.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diisocyanato-2-methylphenyl) cyanate is sourced from PubChem (CID 22157796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).