acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole

C12H18N2O2 — CID 158758168

IUPACacetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole
SMILESCC#CC.CC#[N+][O-].Cc1noc(C)c1C
InChIInChI=1S/C6H9NO.C4H6.C2H3NO/c1-4-5(2)7-8-6(4)3;1-3-4-2;1-2-3-4/h1-3H3;1-2H3;1H3
InChIKeyIOIIXFNTLZDHQE-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.47
Rot. Bonds

About acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole

acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole (PubChem CID 158758168) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole.

Molecular Properties

Compound Nameacetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole
PubChem CID158758168
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameacetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole
SMILESCC#CC.CC#[N+][O-].Cc1noc(C)c1C
InChIInChI=1S/C6H9NO.C4H6.C2H3NO/c1-4-5(2)7-8-6(4)3;1-3-4-2;1-2-3-4/h1-3H3;1-2H3;1H3
InChIKeyIOIIXFNTLZDHQE-UHFFFAOYSA-N
XLogP3.47
TPSA53.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole?
The IUPAC name of acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole (CID 158758168) is acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole.
What is the SMILES notation for acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole?
The canonical SMILES for acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole is CC#CC.CC#[N+][O-].Cc1noc(C)c1C.
What is the InChIKey of acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole?
The InChIKey is IOIIXFNTLZDHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.C4H6.C2H3NO/c1-4-5(2)7-8-6(4)3;1-3-4-2;1-2-3-4/h1-3H3;1-2H3;1H3.
What are the key properties of acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole?
acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole has a molecular weight of 222.29 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile oxide;but-2-yne;3,4,5-trimethyl-1,2-oxazole is sourced from PubChem (CID 158758168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).