pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate

C10H14N2O3 — CID 136610812

IUPACpentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate
SMILESCCCCCOC(=O)C=C1N=CNC1=O
InChIInChI=1S/C10H14N2O3/c1-2-3-4-5-15-9(13)6-8-10(14)12-7-11-8/h6-7H,2-5H2,1H3,(H,11,12,14)
InChIKeyAGGIRISTDOQJTB-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.76
Rot. Bonds5

About pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate

pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate (PubChem CID 136610812) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate.

Molecular Properties

Compound Namepentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate
PubChem CID136610812
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namepentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate
SMILESCCCCCOC(=O)C=C1N=CNC1=O
InChIInChI=1S/C10H14N2O3/c1-2-3-4-5-15-9(13)6-8-10(14)12-7-11-8/h6-7H,2-5H2,1H3,(H,11,12,14)
InChIKeyAGGIRISTDOQJTB-UHFFFAOYSA-N
XLogP0.76
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate?
The IUPAC name of pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate (CID 136610812) is pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate.
What is the SMILES notation for pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate?
The canonical SMILES for pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate is CCCCCOC(=O)C=C1N=CNC1=O.
What is the InChIKey of pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate?
The InChIKey is AGGIRISTDOQJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-2-3-4-5-15-9(13)6-8-10(14)12-7-11-8/h6-7H,2-5H2,1H3,(H,11,12,14).
What are the key properties of pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate?
pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate has a molecular weight of 210.23 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate is sourced from PubChem (CID 136610812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).