3-isocyanato-5-(2-methylpropyl)-1,2-oxazole

C8H10N2O2 — CID 71363870

IUPAC3-isocyanato-5-(2-methylpropyl)-1,2-oxazole
SMILESCC(C)Cc1cc(N=C=O)no1
InChIInChI=1S/C8H10N2O2/c1-6(2)3-7-4-8(9-5-11)10-12-7/h4,6H,3H2,1-2H3
InChIKeyKXOIEBSUUZORFH-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.84
Rot. Bonds3

About 3-isocyanato-5-(2-methylpropyl)-1,2-oxazole

3-isocyanato-5-(2-methylpropyl)-1,2-oxazole (PubChem CID 71363870) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-isocyanato-5-(2-methylpropyl)-1,2-oxazole.

Molecular Properties

Compound Name3-isocyanato-5-(2-methylpropyl)-1,2-oxazole
PubChem CID71363870
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-isocyanato-5-(2-methylpropyl)-1,2-oxazole
SMILESCC(C)Cc1cc(N=C=O)no1
InChIInChI=1S/C8H10N2O2/c1-6(2)3-7-4-8(9-5-11)10-12-7/h4,6H,3H2,1-2H3
InChIKeyKXOIEBSUUZORFH-UHFFFAOYSA-N
XLogP1.84
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.84
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 3-isocyanato-5-(2-methylpropyl)-1,2-oxazole?
The IUPAC name of 3-isocyanato-5-(2-methylpropyl)-1,2-oxazole (CID 71363870) is 3-isocyanato-5-(2-methylpropyl)-1,2-oxazole.
What is the SMILES notation for 3-isocyanato-5-(2-methylpropyl)-1,2-oxazole?
The canonical SMILES for 3-isocyanato-5-(2-methylpropyl)-1,2-oxazole is CC(C)Cc1cc(N=C=O)no1.
What is the InChIKey of 3-isocyanato-5-(2-methylpropyl)-1,2-oxazole?
The InChIKey is KXOIEBSUUZORFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6(2)3-7-4-8(9-5-11)10-12-7/h4,6H,3H2,1-2H3.
What are the key properties of 3-isocyanato-5-(2-methylpropyl)-1,2-oxazole?
3-isocyanato-5-(2-methylpropyl)-1,2-oxazole has a molecular weight of 166.18 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-5-(2-methylpropyl)-1,2-oxazole is sourced from PubChem (CID 71363870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).