5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole

C9H12N2O2 — CID 117210406

IUPAC5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole
SMILESCC(C)(C)Cc1oncc1N=C=O
InChIInChI=1S/C9H12N2O2/c1-9(2,3)4-8-7(10-6-12)5-11-13-8/h5H,4H2,1-3H3
InChIKeyQNKJWIFJEJMKDT-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.23
Rot. Bonds2

About 5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole

5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole (PubChem CID 117210406) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole
PubChem CID117210406
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole
SMILESCC(C)(C)Cc1oncc1N=C=O
InChIInChI=1S/C9H12N2O2/c1-9(2,3)4-8-7(10-6-12)5-11-13-8/h5H,4H2,1-3H3
InChIKeyQNKJWIFJEJMKDT-UHFFFAOYSA-N
XLogP2.23
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.23
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 5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole?
The IUPAC name of 5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole (CID 117210406) is 5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole?
The canonical SMILES for 5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole is CC(C)(C)Cc1oncc1N=C=O.
What is the InChIKey of 5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole?
The InChIKey is QNKJWIFJEJMKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9(2,3)4-8-7(10-6-12)5-11-13-8/h5H,4H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole?
5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole has a molecular weight of 180.21 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-4-isocyanato-1,2-oxazole is sourced from PubChem (CID 117210406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).