(2,5-diisocyanato-3,6-dimethylphenyl) cyanate

C11H7N3O3 — CID 118067980

IUPAC(2,5-diisocyanato-3,6-dimethylphenyl) cyanate
SMILESCc1cc(N=C=O)c(C)c(OC#N)c1N=C=O
InChIInChI=1S/C11H7N3O3/c1-7-3-9(13-5-15)8(2)11(17-4-12)10(7)14-6-16/h3H,1-2H3
InChIKeyKGVOTJRTAQZNOD-UHFFFAOYSA-N
MW229.19 g/mol
LogP2.10
Rot. Bonds3

About (2,5-diisocyanato-3,6-dimethylphenyl) cyanate

(2,5-diisocyanato-3,6-dimethylphenyl) cyanate (PubChem CID 118067980) has the molecular formula C11H7N3O3 and a molecular weight of 229.19 g/mol. Its IUPAC name is (2,5-diisocyanato-3,6-dimethylphenyl) cyanate.

Molecular Properties

Compound Name(2,5-diisocyanato-3,6-dimethylphenyl) cyanate
PubChem CID118067980
Molecular FormulaC11H7N3O3
Molecular Weight229.19 g/mol
Exact Mass229.05
IUPAC Name(2,5-diisocyanato-3,6-dimethylphenyl) cyanate
SMILESCc1cc(N=C=O)c(C)c(OC#N)c1N=C=O
InChIInChI=1S/C11H7N3O3/c1-7-3-9(13-5-15)8(2)11(17-4-12)10(7)14-6-16/h3H,1-2H3
InChIKeyKGVOTJRTAQZNOD-UHFFFAOYSA-N
XLogP2.10
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 52.10
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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Related Compounds

(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate
CID 118068005
(3,5-diisocyanato-2-methylphenyl) cyanate
CID 22157796
1,2,5-triisocyanato-3,4-dimethylbenzene
CID 87556627
(6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate
CID 121356792
2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene
CID 15407762
[4-[(2,4-dimethylphenyl)methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate;[4-[[5-[[5-[(4-isocyanato-3,5-dimethylphenyl)methyl]-2,4-dimethylphenyl]methyl]-2,4-dimethylphenyl]methyl]-2,6-dimethylphenyl] cyanate
CID 160514211
1,2-diisocyanato-4,5-dimethyl-3-(2-methylphenyl)benzene
CID 141346946
2,3-diisocyanato-1-methylnaphthalene
CID 54279520
2,4-dibromo-1-isocyanato-3,5-dimethylbenzene
CID 169352483
3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile
CID 169352776
2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid
CID 175972190
ethyl 2-amino-2-oxoacetate;2-isocyanato-1,3,4,5-tetramethylbenzene
CID 90805518

Frequently Asked Questions

What is the IUPAC name of (2,5-diisocyanato-3,6-dimethylphenyl) cyanate?
The IUPAC name of (2,5-diisocyanato-3,6-dimethylphenyl) cyanate (CID 118067980) is (2,5-diisocyanato-3,6-dimethylphenyl) cyanate.
What is the SMILES notation for (2,5-diisocyanato-3,6-dimethylphenyl) cyanate?
The canonical SMILES for (2,5-diisocyanato-3,6-dimethylphenyl) cyanate is Cc1cc(N=C=O)c(C)c(OC#N)c1N=C=O.
What is the InChIKey of (2,5-diisocyanato-3,6-dimethylphenyl) cyanate?
The InChIKey is KGVOTJRTAQZNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c1-7-3-9(13-5-15)8(2)11(17-4-12)10(7)14-6-16/h3H,1-2H3.
What are the key properties of (2,5-diisocyanato-3,6-dimethylphenyl) cyanate?
(2,5-diisocyanato-3,6-dimethylphenyl) cyanate has a molecular weight of 229.19 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diisocyanato-3,6-dimethylphenyl) cyanate is sourced from PubChem (CID 118067980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).