2,4-diisocyanatobutan-2-ylbenzene

C12H12N2O2 — CID 87906482

IUPAC2,4-diisocyanatobutan-2-ylbenzene
SMILESCC(CCN=C=O)(N=C=O)c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-12(14-10-16,7-8-13-9-15)11-5-3-2-4-6-11/h2-6H,7-8H2,1H3
InChIKeyNOVKODHDNPWXDE-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.96
Rot. Bonds5

About 2,4-diisocyanatobutan-2-ylbenzene

2,4-diisocyanatobutan-2-ylbenzene (PubChem CID 87906482) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2,4-diisocyanatobutan-2-ylbenzene.

Molecular Properties

Compound Name2,4-diisocyanatobutan-2-ylbenzene
PubChem CID87906482
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2,4-diisocyanatobutan-2-ylbenzene
SMILESCC(CCN=C=O)(N=C=O)c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-12(14-10-16,7-8-13-9-15)11-5-3-2-4-6-11/h2-6H,7-8H2,1H3
InChIKeyNOVKODHDNPWXDE-UHFFFAOYSA-N
XLogP1.96
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.96
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-diisocyanatobutan-2-ylbenzene?
The IUPAC name of 2,4-diisocyanatobutan-2-ylbenzene (CID 87906482) is 2,4-diisocyanatobutan-2-ylbenzene.
What is the SMILES notation for 2,4-diisocyanatobutan-2-ylbenzene?
The canonical SMILES for 2,4-diisocyanatobutan-2-ylbenzene is CC(CCN=C=O)(N=C=O)c1ccccc1.
What is the InChIKey of 2,4-diisocyanatobutan-2-ylbenzene?
The InChIKey is NOVKODHDNPWXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-12(14-10-16,7-8-13-9-15)11-5-3-2-4-6-11/h2-6H,7-8H2,1H3.
What are the key properties of 2,4-diisocyanatobutan-2-ylbenzene?
2,4-diisocyanatobutan-2-ylbenzene has a molecular weight of 216.24 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanatobutan-2-ylbenzene is sourced from PubChem (CID 87906482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).