3-isocyanato-4,5-dimethyl-1,2-oxazole

C6H6N2O2 — CID 83913953

IUPAC3-isocyanato-4,5-dimethyl-1,2-oxazole
SMILESCc1onc(N=C=O)c1C
InChIInChI=1S/C6H6N2O2/c1-4-5(2)10-8-6(4)7-3-9/h1-2H3
InChIKeyBXRJCDHUQUKQKM-UHFFFAOYSA-N
MW138.13 g/mol
LogP1.26
Rot. Bonds1

About 3-isocyanato-4,5-dimethyl-1,2-oxazole

3-isocyanato-4,5-dimethyl-1,2-oxazole (PubChem CID 83913953) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 3-isocyanato-4,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name3-isocyanato-4,5-dimethyl-1,2-oxazole
PubChem CID83913953
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name3-isocyanato-4,5-dimethyl-1,2-oxazole
SMILESCc1onc(N=C=O)c1C
InChIInChI=1S/C6H6N2O2/c1-4-5(2)10-8-6(4)7-3-9/h1-2H3
InChIKeyBXRJCDHUQUKQKM-UHFFFAOYSA-N
XLogP1.26
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 51.26
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-4,5-dimethyl-1,2-oxazole?
The IUPAC name of 3-isocyanato-4,5-dimethyl-1,2-oxazole (CID 83913953) is 3-isocyanato-4,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 3-isocyanato-4,5-dimethyl-1,2-oxazole?
The canonical SMILES for 3-isocyanato-4,5-dimethyl-1,2-oxazole is Cc1onc(N=C=O)c1C.
What is the InChIKey of 3-isocyanato-4,5-dimethyl-1,2-oxazole?
The InChIKey is BXRJCDHUQUKQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-4-5(2)10-8-6(4)7-3-9/h1-2H3.
What are the key properties of 3-isocyanato-4,5-dimethyl-1,2-oxazole?
3-isocyanato-4,5-dimethyl-1,2-oxazole has a molecular weight of 138.13 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-4,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 83913953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).