2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one

C8H11N3O2 — CID 19987497

IUPAC2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one
SMILESCn1cncc1CN1OCCC1=O
InChIInChI=1S/C8H11N3O2/c1-10-6-9-4-7(10)5-11-8(12)2-3-13-11/h4,6H,2-3,5H2,1H3
InChIKeyXQLFKJADWCNQRC-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.08
Rot. Bonds2

About 2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one

2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one (PubChem CID 19987497) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one
PubChem CID19987497
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one
SMILESCn1cncc1CN1OCCC1=O
InChIInChI=1S/C8H11N3O2/c1-10-6-9-4-7(10)5-11-8(12)2-3-13-11/h4,6H,2-3,5H2,1H3
InChIKeyXQLFKJADWCNQRC-UHFFFAOYSA-N
XLogP0.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one?
The IUPAC name of 2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one (CID 19987497) is 2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one.
What is the SMILES notation for 2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one?
The canonical SMILES for 2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one is Cn1cncc1CN1OCCC1=O.
What is the InChIKey of 2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one?
The InChIKey is XQLFKJADWCNQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-10-6-9-4-7(10)5-11-8(12)2-3-13-11/h4,6H,2-3,5H2,1H3.
What are the key properties of 2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one?
2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one has a molecular weight of 181.19 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylimidazol-4-yl)methyl]-1,2-oxazolidin-3-one is sourced from PubChem (CID 19987497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).