1,3-diethyl-2,4-diisocyanato-5-methylbenzene

C13H14N2O2 — CID 22706937

IUPAC1,3-diethyl-2,4-diisocyanato-5-methylbenzene
SMILESCCc1cc(C)c(N=C=O)c(CC)c1N=C=O
InChIInChI=1S/C13H14N2O2/c1-4-10-6-9(3)12(14-7-16)11(5-2)13(10)15-8-17/h6H,4-5H2,1-3H3
InChIKeyYJCCKJOGVKKKIH-UHFFFAOYSA-N
MW230.27 g/mol
LogP3.05
Rot. Bonds4

About 1,3-diethyl-2,4-diisocyanato-5-methylbenzene

1,3-diethyl-2,4-diisocyanato-5-methylbenzene (PubChem CID 22706937) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1,3-diethyl-2,4-diisocyanato-5-methylbenzene.

Molecular Properties

Compound Name1,3-diethyl-2,4-diisocyanato-5-methylbenzene
PubChem CID22706937
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1,3-diethyl-2,4-diisocyanato-5-methylbenzene
SMILESCCc1cc(C)c(N=C=O)c(CC)c1N=C=O
InChIInChI=1S/C13H14N2O2/c1-4-10-6-9(3)12(14-7-16)11(5-2)13(10)15-8-17/h6H,4-5H2,1-3H3
InChIKeyYJCCKJOGVKKKIH-UHFFFAOYSA-N
XLogP3.05
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 53.05
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 1,3-diethyl-2,4-diisocyanato-5-methylbenzene?
The IUPAC name of 1,3-diethyl-2,4-diisocyanato-5-methylbenzene (CID 22706937) is 1,3-diethyl-2,4-diisocyanato-5-methylbenzene.
What is the SMILES notation for 1,3-diethyl-2,4-diisocyanato-5-methylbenzene?
The canonical SMILES for 1,3-diethyl-2,4-diisocyanato-5-methylbenzene is CCc1cc(C)c(N=C=O)c(CC)c1N=C=O.
What is the InChIKey of 1,3-diethyl-2,4-diisocyanato-5-methylbenzene?
The InChIKey is YJCCKJOGVKKKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-4-10-6-9(3)12(14-7-16)11(5-2)13(10)15-8-17/h6H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-2,4-diisocyanato-5-methylbenzene?
1,3-diethyl-2,4-diisocyanato-5-methylbenzene has a molecular weight of 230.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2,4-diisocyanato-5-methylbenzene is sourced from PubChem (CID 22706937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).