2,4-diisocyanato-1,3,5-trimethylbenzene

C11H10N2O2 — CID 2733394

IUPAC2,4-diisocyanato-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(N=C=O)c(C)c1N=C=O
InChIInChI=1S/C11H10N2O2/c1-7-4-8(2)11(13-6-15)9(3)10(7)12-5-14/h4H,1-3H3
InChIKeyOSVNEGAPNXBADJ-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.55
Rot. Bonds2

About 2,4-diisocyanato-1,3,5-trimethylbenzene

2,4-diisocyanato-1,3,5-trimethylbenzene (PubChem CID 2733394) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2,4-diisocyanato-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2,4-diisocyanato-1,3,5-trimethylbenzene
PubChem CID2733394
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name2,4-diisocyanato-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(N=C=O)c(C)c1N=C=O
InChIInChI=1S/C11H10N2O2/c1-7-4-8(2)11(13-6-15)9(3)10(7)12-5-14/h4H,1-3H3
InChIKeyOSVNEGAPNXBADJ-UHFFFAOYSA-N
XLogP2.55
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.55
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 2,4-diisocyanato-1,3,5-trimethylbenzene?
The IUPAC name of 2,4-diisocyanato-1,3,5-trimethylbenzene (CID 2733394) is 2,4-diisocyanato-1,3,5-trimethylbenzene.
What is the SMILES notation for 2,4-diisocyanato-1,3,5-trimethylbenzene?
The canonical SMILES for 2,4-diisocyanato-1,3,5-trimethylbenzene is Cc1cc(C)c(N=C=O)c(C)c1N=C=O.
What is the InChIKey of 2,4-diisocyanato-1,3,5-trimethylbenzene?
The InChIKey is OSVNEGAPNXBADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-7-4-8(2)11(13-6-15)9(3)10(7)12-5-14/h4H,1-3H3.
What are the key properties of 2,4-diisocyanato-1,3,5-trimethylbenzene?
2,4-diisocyanato-1,3,5-trimethylbenzene has a molecular weight of 202.21 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1,3,5-trimethylbenzene is sourced from PubChem (CID 2733394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).