1-(1H-imidazol-2-yl)hexan-1-one

C9H14N2O — CID 10374793

IUPAC1-(1H-imidazol-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1ncc[nH]1
InChIInChI=1S/C9H14N2O/c1-2-3-4-5-8(12)9-10-6-7-11-9/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyJOIJMIRKZCRTRP-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.17
Rot. Bonds5

About 1-(1H-imidazol-2-yl)hexan-1-one

1-(1H-imidazol-2-yl)hexan-1-one (PubChem CID 10374793) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)hexan-1-one
PubChem CID10374793
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(1H-imidazol-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1ncc[nH]1
InChIInChI=1S/C9H14N2O/c1-2-3-4-5-8(12)9-10-6-7-11-9/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyJOIJMIRKZCRTRP-UHFFFAOYSA-N
XLogP2.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(1H-imidazol-2-yl)hexan-1-one?
The IUPAC name of 1-(1H-imidazol-2-yl)hexan-1-one (CID 10374793) is 1-(1H-imidazol-2-yl)hexan-1-one.
What is the SMILES notation for 1-(1H-imidazol-2-yl)hexan-1-one?
The canonical SMILES for 1-(1H-imidazol-2-yl)hexan-1-one is CCCCCC(=O)c1ncc[nH]1.
What is the InChIKey of 1-(1H-imidazol-2-yl)hexan-1-one?
The InChIKey is JOIJMIRKZCRTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-3-4-5-8(12)9-10-6-7-11-9/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 1-(1H-imidazol-2-yl)hexan-1-one?
1-(1H-imidazol-2-yl)hexan-1-one has a molecular weight of 166.22 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)hexan-1-one is sourced from PubChem (CID 10374793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).