2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene

C18H16N2O2 — CID 15407762

IUPAC2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene
SMILESCc1cc(-c2cc(C)c(N=C=O)c(C)c2)cc(C)c1N=C=O
InChIInChI=1S/C18H16N2O2/c1-11-5-15(6-12(2)17(11)19-9-21)16-7-13(3)18(20-10-22)14(4)8-16/h5-8H,1-4H3
InChIKeyYYUPJNTWROBXHS-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.52
Rot. Bonds3

About 2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene

2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene (PubChem CID 15407762) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene
PubChem CID15407762
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene
SMILESCc1cc(-c2cc(C)c(N=C=O)c(C)c2)cc(C)c1N=C=O
InChIInChI=1S/C18H16N2O2/c1-11-5-15(6-12(2)17(11)19-9-21)16-7-13(3)18(20-10-22)14(4)8-16/h5-8H,1-4H3
InChIKeyYYUPJNTWROBXHS-UHFFFAOYSA-N
XLogP4.52
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene?
The IUPAC name of 2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene (CID 15407762) is 2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene.
What is the SMILES notation for 2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene?
The canonical SMILES for 2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene is Cc1cc(-c2cc(C)c(N=C=O)c(C)c2)cc(C)c1N=C=O.
What is the InChIKey of 2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene?
The InChIKey is YYUPJNTWROBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-11-5-15(6-12(2)17(11)19-9-21)16-7-13(3)18(20-10-22)14(4)8-16/h5-8H,1-4H3.
What are the key properties of 2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene?
2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene has a molecular weight of 292.34 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-(4-isocyanato-3,5-dimethylphenyl)-1,3-dimethylbenzene is sourced from PubChem (CID 15407762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).