3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile

C12H15N3O — CID 66164484

IUPAC3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile
SMILESCCC(CC#N)C(=O)c1cncn1C1CC1
InChIInChI=1S/C12H15N3O/c1-2-9(5-6-13)12(16)11-7-14-8-15(11)10-3-4-10/h7-10H,2-5H2,1H3
InChIKeyOXLPLVIJYXYQCT-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.34
Rot. Bonds5

About 3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile

3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile (PubChem CID 66164484) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile.

Molecular Properties

Compound Name3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile
PubChem CID66164484
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile
SMILESCCC(CC#N)C(=O)c1cncn1C1CC1
InChIInChI=1S/C12H15N3O/c1-2-9(5-6-13)12(16)11-7-14-8-15(11)10-3-4-10/h7-10H,2-5H2,1H3
InChIKeyOXLPLVIJYXYQCT-UHFFFAOYSA-N
XLogP2.34
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile?
The IUPAC name of 3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile (CID 66164484) is 3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile.
What is the SMILES notation for 3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile?
The canonical SMILES for 3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile is CCC(CC#N)C(=O)c1cncn1C1CC1.
What is the InChIKey of 3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile?
The InChIKey is OXLPLVIJYXYQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-9(5-6-13)12(16)11-7-14-8-15(11)10-3-4-10/h7-10H,2-5H2,1H3.
What are the key properties of 3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile?
3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylimidazole-4-carbonyl)pentanenitrile is sourced from PubChem (CID 66164484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).