1-imidazol-1-ylnon-3-en-1-one

C12H18N2O — CID 58711559

IUPAC1-imidazol-1-ylnon-3-en-1-one
SMILESCCCCCC=CCC(=O)n1ccnc1
InChIInChI=1S/C12H18N2O/c1-2-3-4-5-6-7-8-12(15)14-10-9-13-11-14/h6-7,9-11H,2-5,8H2,1H3
InChIKeyCMZFRDOFCCRTNT-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.05
Rot. Bonds6

About 1-imidazol-1-ylnon-3-en-1-one

1-imidazol-1-ylnon-3-en-1-one (PubChem CID 58711559) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-imidazol-1-ylnon-3-en-1-one.

Molecular Properties

Compound Name1-imidazol-1-ylnon-3-en-1-one
PubChem CID58711559
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-imidazol-1-ylnon-3-en-1-one
SMILESCCCCCC=CCC(=O)n1ccnc1
InChIInChI=1S/C12H18N2O/c1-2-3-4-5-6-7-8-12(15)14-10-9-13-11-14/h6-7,9-11H,2-5,8H2,1H3
InChIKeyCMZFRDOFCCRTNT-UHFFFAOYSA-N
XLogP3.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylnon-3-en-1-one?
The IUPAC name of 1-imidazol-1-ylnon-3-en-1-one (CID 58711559) is 1-imidazol-1-ylnon-3-en-1-one.
What is the SMILES notation for 1-imidazol-1-ylnon-3-en-1-one?
The canonical SMILES for 1-imidazol-1-ylnon-3-en-1-one is CCCCCC=CCC(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylnon-3-en-1-one?
The InChIKey is CMZFRDOFCCRTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-2-3-4-5-6-7-8-12(15)14-10-9-13-11-14/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of 1-imidazol-1-ylnon-3-en-1-one?
1-imidazol-1-ylnon-3-en-1-one has a molecular weight of 206.29 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylnon-3-en-1-one is sourced from PubChem (CID 58711559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).