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

C11H18N2O — CID 573498

IUPAC1-(1H-imidazol-2-yl)octan-1-one
SMILESCCCCCCCC(=O)c1ncc[nH]1
InChIInChI=1S/C11H18N2O/c1-2-3-4-5-6-7-10(14)11-12-8-9-13-11/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyBULQPMXYLPPXFW-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.95
Rot. Bonds7

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

1-(1H-imidazol-2-yl)octan-1-one (PubChem CID 573498) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)octan-1-one.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)octan-1-one
PubChem CID573498
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(1H-imidazol-2-yl)octan-1-one
SMILESCCCCCCCC(=O)c1ncc[nH]1
InChIInChI=1S/C11H18N2O/c1-2-3-4-5-6-7-10(14)11-12-8-9-13-11/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyBULQPMXYLPPXFW-UHFFFAOYSA-N
XLogP2.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.95
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)octan-1-one?
The IUPAC name of 1-(1H-imidazol-2-yl)octan-1-one (CID 573498) is 1-(1H-imidazol-2-yl)octan-1-one.
What is the SMILES notation for 1-(1H-imidazol-2-yl)octan-1-one?
The canonical SMILES for 1-(1H-imidazol-2-yl)octan-1-one is CCCCCCCC(=O)c1ncc[nH]1.
What is the InChIKey of 1-(1H-imidazol-2-yl)octan-1-one?
The InChIKey is BULQPMXYLPPXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-3-4-5-6-7-10(14)11-12-8-9-13-11/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 1-(1H-imidazol-2-yl)octan-1-one?
1-(1H-imidazol-2-yl)octan-1-one has a molecular weight of 194.28 g/mol, XLogP of 2.95, 7 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)octan-1-one is sourced from PubChem (CID 573498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).