5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile

C10H13N3O — CID 15882312

IUPAC5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile
SMILESCc1nc(C(=O)CCCC#N)cn1C
InChIInChI=1S/C10H13N3O/c1-8-12-9(7-13(8)2)10(14)5-3-4-6-11/h7H,3-5H2,1-2H3
InChIKeyVGLMGMXMOVXTLA-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.61
Rot. Bonds4

About 5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile

5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile (PubChem CID 15882312) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile.

Molecular Properties

Compound Name5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile
PubChem CID15882312
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile
SMILESCc1nc(C(=O)CCCC#N)cn1C
InChIInChI=1S/C10H13N3O/c1-8-12-9(7-13(8)2)10(14)5-3-4-6-11/h7H,3-5H2,1-2H3
InChIKeyVGLMGMXMOVXTLA-UHFFFAOYSA-N
XLogP1.61
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile?
The IUPAC name of 5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile (CID 15882312) is 5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile.
What is the SMILES notation for 5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile?
The canonical SMILES for 5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile is Cc1nc(C(=O)CCCC#N)cn1C.
What is the InChIKey of 5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile?
The InChIKey is VGLMGMXMOVXTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-8-12-9(7-13(8)2)10(14)5-3-4-6-11/h7H,3-5H2,1-2H3.
What are the key properties of 5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile?
5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dimethylimidazol-4-yl)-5-oxopentanenitrile is sourced from PubChem (CID 15882312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).