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

C14H13N3O2 — CID 116882580

IUPAC3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
SMILESCOc1ccccc1-c1cnc(C2(C#N)COC2)[nH]1
InChIInChI=1S/C14H13N3O2/c1-18-12-5-3-2-4-10(12)11-6-16-13(17-11)14(7-15)8-19-9-14/h2-6H,8-9H2,1H3,(H,16,17)
InChIKeyWMCRGOWQXKLZEJ-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.88
Rot. Bonds3

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

3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile (PubChem CID 116882580) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
PubChem CID116882580
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
SMILESCOc1ccccc1-c1cnc(C2(C#N)COC2)[nH]1
InChIInChI=1S/C14H13N3O2/c1-18-12-5-3-2-4-10(12)11-6-16-13(17-11)14(7-15)8-19-9-14/h2-6H,8-9H2,1H3,(H,16,17)
InChIKeyWMCRGOWQXKLZEJ-UHFFFAOYSA-N
XLogP1.88
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile (CID 116882580) is 3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile is COc1ccccc1-c1cnc(C2(C#N)COC2)[nH]1.
What is the InChIKey of 3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The InChIKey is WMCRGOWQXKLZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-18-12-5-3-2-4-10(12)11-6-16-13(17-11)14(7-15)8-19-9-14/h2-6H,8-9H2,1H3,(H,16,17).
What are the key properties of 3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 116882580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).