1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole

C12H15N3O — CID 154783565

IUPAC1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole
SMILESc1cc(-c2cn(C3CCOCC3)cn2)c[nH]1
InChIInChI=1S/C12H15N3O/c1-4-13-7-10(1)12-8-15(9-14-12)11-2-5-16-6-3-11/h1,4,7-9,11,13H,2-3,5-6H2
InChIKeyJEGVQKVCLZDDRF-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.23
Rot. Bonds2

About 1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole

1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole (PubChem CID 154783565) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole
PubChem CID154783565
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole
SMILESc1cc(-c2cn(C3CCOCC3)cn2)c[nH]1
InChIInChI=1S/C12H15N3O/c1-4-13-7-10(1)12-8-15(9-14-12)11-2-5-16-6-3-11/h1,4,7-9,11,13H,2-3,5-6H2
InChIKeyJEGVQKVCLZDDRF-UHFFFAOYSA-N
XLogP2.23
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole?
The IUPAC name of 1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole (CID 154783565) is 1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole.
What is the SMILES notation for 1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole?
The canonical SMILES for 1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole is c1cc(-c2cn(C3CCOCC3)cn2)c[nH]1.
What is the InChIKey of 1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole?
The InChIKey is JEGVQKVCLZDDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-4-13-7-10(1)12-8-15(9-14-12)11-2-5-16-6-3-11/h1,4,7-9,11,13H,2-3,5-6H2.
What are the key properties of 1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole?
1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole has a molecular weight of 217.27 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-(1H-pyrrol-3-yl)imidazole is sourced from PubChem (CID 154783565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).