3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile

C12H10N4O — CID 116882579

IUPAC3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile
SMILESN#CC1(c2ncc(-c3ccncc3)[nH]2)COC1
InChIInChI=1S/C12H10N4O/c13-6-12(7-17-8-12)11-15-5-10(16-11)9-1-3-14-4-2-9/h1-5H,7-8H2,(H,15,16)
InChIKeyBSKKMNAHGGXAET-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.26
Rot. Bonds2

About 3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile

3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile (PubChem CID 116882579) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile
PubChem CID116882579
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile
SMILESN#CC1(c2ncc(-c3ccncc3)[nH]2)COC1
InChIInChI=1S/C12H10N4O/c13-6-12(7-17-8-12)11-15-5-10(16-11)9-1-3-14-4-2-9/h1-5H,7-8H2,(H,15,16)
InChIKeyBSKKMNAHGGXAET-UHFFFAOYSA-N
XLogP1.26
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile?
The IUPAC name of 3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile (CID 116882579) is 3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile is N#CC1(c2ncc(-c3ccncc3)[nH]2)COC1.
What is the InChIKey of 3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile?
The InChIKey is BSKKMNAHGGXAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-6-12(7-17-8-12)11-15-5-10(16-11)9-1-3-14-4-2-9/h1-5H,7-8H2,(H,15,16).
What are the key properties of 3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile?
3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile has a molecular weight of 226.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-pyridin-4-yl-1H-imidazol-2-yl)oxetane-3-carbonitrile is sourced from PubChem (CID 116882579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).