3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one

C11H13N3O2 — CID 15065572

IUPAC3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one
SMILESCc1cncn1CC#CCN1CCOC1=O
InChIInChI=1S/C11H13N3O2/c1-10-8-12-9-14(10)5-3-2-4-13-6-7-16-11(13)15/h8-9H,4-7H2,1H3
InChIKeyHKBBSOTYLPOVPA-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.65
Rot. Bonds2

About 3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one

3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one (PubChem CID 15065572) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one
PubChem CID15065572
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one
SMILESCc1cncn1CC#CCN1CCOC1=O
InChIInChI=1S/C11H13N3O2/c1-10-8-12-9-14(10)5-3-2-4-13-6-7-16-11(13)15/h8-9H,4-7H2,1H3
InChIKeyHKBBSOTYLPOVPA-UHFFFAOYSA-N
XLogP0.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one (CID 15065572) is 3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one is Cc1cncn1CC#CCN1CCOC1=O.
What is the InChIKey of 3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one?
The InChIKey is HKBBSOTYLPOVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-10-8-12-9-14(10)5-3-2-4-13-6-7-16-11(13)15/h8-9H,4-7H2,1H3.
What are the key properties of 3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one?
3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one has a molecular weight of 219.24 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methylimidazol-1-yl)but-2-ynyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 15065572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).