2-(3-propylimidazol-4-yl)oxane-3-carbonitrile

C12H17N3O — CID 79368493

IUPAC2-(3-propylimidazol-4-yl)oxane-3-carbonitrile
SMILESCCCn1cncc1C1OCCCC1C#N
InChIInChI=1S/C12H17N3O/c1-2-5-15-9-14-8-11(15)12-10(7-13)4-3-6-16-12/h8-10,12H,2-6H2,1H3
InChIKeyKJQIQBQJYJCLKJ-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.28
Rot. Bonds3

About 2-(3-propylimidazol-4-yl)oxane-3-carbonitrile

2-(3-propylimidazol-4-yl)oxane-3-carbonitrile (PubChem CID 79368493) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-(3-propylimidazol-4-yl)oxane-3-carbonitrile.

Molecular Properties

Compound Name2-(3-propylimidazol-4-yl)oxane-3-carbonitrile
PubChem CID79368493
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-(3-propylimidazol-4-yl)oxane-3-carbonitrile
SMILESCCCn1cncc1C1OCCCC1C#N
InChIInChI=1S/C12H17N3O/c1-2-5-15-9-14-8-11(15)12-10(7-13)4-3-6-16-12/h8-10,12H,2-6H2,1H3
InChIKeyKJQIQBQJYJCLKJ-UHFFFAOYSA-N
XLogP2.28
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile
CID 79368302
N-[[2-(3-propylimidazol-4-yl)oxolan-3-yl]methyl]cyclopropanamine
CID 79367793
5-(oxiran-2-yl)-1-propylimidazole
CID 66130060
2-methyl-N-[[2-(3-propylimidazol-4-yl)oxolan-3-yl]methyl]propan-2-amine
CID 79367798
2-(3-propylimidazol-4-yl)oxan-4-ol
CID 66129854
2-(6-methyl-3-pyridinyl)oxane-3-carbonitrile
CID 104823815
5-(3-propylimidazol-4-yl)oxolan-2-one
CID 103439721
3-(oxolan-2-yl)-4-propyl-1,2,4-triazole
CID 115394978
N-methyl-1-[2-(3-methylimidazol-4-yl)oxan-3-yl]methanamine
CID 79365081
5-(2,2-dimethylpyrrolidin-3-yl)-1-propylimidazole
CID 66130852
5-(3-ethylpyrrolidin-2-yl)-1-propylimidazole
CID 66131789
4-methyl-2-(3-propylimidazol-4-yl)-1,3-thiazinane
CID 66234913

Frequently Asked Questions

What is the IUPAC name of 2-(3-propylimidazol-4-yl)oxane-3-carbonitrile?
The IUPAC name of 2-(3-propylimidazol-4-yl)oxane-3-carbonitrile (CID 79368493) is 2-(3-propylimidazol-4-yl)oxane-3-carbonitrile.
What is the SMILES notation for 2-(3-propylimidazol-4-yl)oxane-3-carbonitrile?
The canonical SMILES for 2-(3-propylimidazol-4-yl)oxane-3-carbonitrile is CCCn1cncc1C1OCCCC1C#N.
What is the InChIKey of 2-(3-propylimidazol-4-yl)oxane-3-carbonitrile?
The InChIKey is KJQIQBQJYJCLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-5-15-9-14-8-11(15)12-10(7-13)4-3-6-16-12/h8-10,12H,2-6H2,1H3.
What are the key properties of 2-(3-propylimidazol-4-yl)oxane-3-carbonitrile?
2-(3-propylimidazol-4-yl)oxane-3-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propylimidazol-4-yl)oxane-3-carbonitrile is sourced from PubChem (CID 79368493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).