2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene

C19H26N2O2 — CID 141450206

IUPAC2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene
SMILESCC(C)Cc1cc(C(C)C)c(N=C=O)c(CC(C)C)c1N=C=O
InChIInChI=1S/C19H26N2O2/c1-12(2)7-15-9-16(14(5)6)19(21-11-23)17(8-13(3)4)18(15)20-10-22/h9,12-14H,7-8H2,1-6H3
InChIKeyYMRDKEKSOFVCED-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.14
Rot. Bonds7

About 2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene

2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene (PubChem CID 141450206) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene.

Molecular Properties

Compound Name2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene
PubChem CID141450206
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene
SMILESCC(C)Cc1cc(C(C)C)c(N=C=O)c(CC(C)C)c1N=C=O
InChIInChI=1S/C19H26N2O2/c1-12(2)7-15-9-16(14(5)6)19(21-11-23)17(8-13(3)4)18(15)20-10-22/h9,12-14H,7-8H2,1-6H3
InChIKeyYMRDKEKSOFVCED-UHFFFAOYSA-N
XLogP5.14
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.14
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-bis(2-methylpropyl)-5-propan-2-ylbenzene?
The IUPAC name of 2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene (CID 141450206) is 2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene.
What is the SMILES notation for 2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene?
The canonical SMILES for 2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene is CC(C)Cc1cc(C(C)C)c(N=C=O)c(CC(C)C)c1N=C=O.
What is the InChIKey of 2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene?
The InChIKey is YMRDKEKSOFVCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-12(2)7-15-9-16(14(5)6)19(21-11-23)17(8-13(3)4)18(15)20-10-22/h9,12-14H,7-8H2,1-6H3.
What are the key properties of 2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene?
2,4-diisocyanato-1,3-bis(2-methylpropyl)-5-propan-2-ylbenzene has a molecular weight of 314.43 g/mol, XLogP of 5.14, 7 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-bis(2-methylpropyl)-5-propan-2-ylbenzene is sourced from PubChem (CID 141450206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).