3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile

C16H17N3O — CID 116882557

IUPAC3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
SMILESCc1cc(C)c(-c2cnc(C3(C#N)COC3)[nH]2)c(C)c1
InChIInChI=1S/C16H17N3O/c1-10-4-11(2)14(12(3)5-10)13-6-18-15(19-13)16(7-17)8-20-9-16/h4-6H,8-9H2,1-3H3,(H,18,19)
InChIKeyMQRUQYWKCITPNY-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.79
Rot. Bonds2

About 3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile

3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile (PubChem CID 116882557) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
PubChem CID116882557
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
SMILESCc1cc(C)c(-c2cnc(C3(C#N)COC3)[nH]2)c(C)c1
InChIInChI=1S/C16H17N3O/c1-10-4-11(2)14(12(3)5-10)13-6-18-15(19-13)16(7-17)8-20-9-16/h4-6H,8-9H2,1-3H3,(H,18,19)
InChIKeyMQRUQYWKCITPNY-UHFFFAOYSA-N
XLogP2.79
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile (CID 116882557) is 3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile is Cc1cc(C)c(-c2cnc(C3(C#N)COC3)[nH]2)c(C)c1.
What is the InChIKey of 3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
The InChIKey is MQRUQYWKCITPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-10-4-11(2)14(12(3)5-10)13-6-18-15(19-13)16(7-17)8-20-9-16/h4-6H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile?
3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 116882557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).