3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile

C12H11N3O2 — CID 116882582

IUPAC3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
SMILESCc1ccc(-c2cnc(C3(C#N)COC3)[nH]2)o1
InChIInChI=1S/C12H11N3O2/c1-8-2-3-10(17-8)9-4-14-11(15-9)12(5-13)6-16-7-12/h2-4H,6-7H2,1H3,(H,14,15)
InChIKeyXKMVSKFZCPFOEM-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.77
Rot. Bonds2

About 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile

3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile (PubChem CID 116882582) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
PubChem CID116882582
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
SMILESCc1ccc(-c2cnc(C3(C#N)COC3)[nH]2)o1
InChIInChI=1S/C12H11N3O2/c1-8-2-3-10(17-8)9-4-14-11(15-9)12(5-13)6-16-7-12/h2-4H,6-7H2,1H3,(H,14,15)
InChIKeyXKMVSKFZCPFOEM-UHFFFAOYSA-N
XLogP1.77
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile (CID 116882582) is 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile is Cc1ccc(-c2cnc(C3(C#N)COC3)[nH]2)o1.
What is the InChIKey of 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The InChIKey is XKMVSKFZCPFOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8-2-3-10(17-8)9-4-14-11(15-9)12(5-13)6-16-7-12/h2-4H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile has a molecular weight of 229.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-methylfuran-2-yl)-1H-imidazol-2-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 116882582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).