3-isocyano-5-methyl-1,2-oxazole

C5H4N2O — CID 83478513

IUPAC3-isocyano-5-methyl-1,2-oxazole
SMILES[C-]#[N+]c1cc(C)on1
InChIInChI=1S/C5H4N2O/c1-4-3-5(6-2)7-8-4/h3H,1H3
InChIKeyOTVBITLACBWIGE-UHFFFAOYSA-N
MW108.10 g/mol
LogP1.53
Rot. Bonds

About 3-isocyano-5-methyl-1,2-oxazole

3-isocyano-5-methyl-1,2-oxazole (PubChem CID 83478513) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is 3-isocyano-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-isocyano-5-methyl-1,2-oxazole
PubChem CID83478513
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Name3-isocyano-5-methyl-1,2-oxazole
SMILES[C-]#[N+]c1cc(C)on1
InChIInChI=1S/C5H4N2O/c1-4-3-5(6-2)7-8-4/h3H,1H3
InChIKeyOTVBITLACBWIGE-UHFFFAOYSA-N
XLogP1.53
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-methyl-1,2-oxazole?
The IUPAC name of 3-isocyano-5-methyl-1,2-oxazole (CID 83478513) is 3-isocyano-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-isocyano-5-methyl-1,2-oxazole?
The canonical SMILES for 3-isocyano-5-methyl-1,2-oxazole is [C-]#[N+]c1cc(C)on1.
What is the InChIKey of 3-isocyano-5-methyl-1,2-oxazole?
The InChIKey is OTVBITLACBWIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c1-4-3-5(6-2)7-8-4/h3H,1H3.
What are the key properties of 3-isocyano-5-methyl-1,2-oxazole?
3-isocyano-5-methyl-1,2-oxazole has a molecular weight of 108.10 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-methyl-1,2-oxazole is sourced from PubChem (CID 83478513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).