1-(1H-imidazol-5-yl)-4-methoxybutan-1-one

C8H12N2O2 — CID 89326565

IUPAC1-(1H-imidazol-5-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cnc[nH]1
InChIInChI=1S/C8H12N2O2/c1-12-4-2-3-8(11)7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyXUKCDGGZRRHUCI-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.02
Rot. Bonds5

About 1-(1H-imidazol-5-yl)-4-methoxybutan-1-one

1-(1H-imidazol-5-yl)-4-methoxybutan-1-one (PubChem CID 89326565) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(1H-imidazol-5-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(1H-imidazol-5-yl)-4-methoxybutan-1-one
PubChem CID89326565
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-(1H-imidazol-5-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1cnc[nH]1
InChIInChI=1S/C8H12N2O2/c1-12-4-2-3-8(11)7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyXUKCDGGZRRHUCI-UHFFFAOYSA-N
XLogP1.02
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-yl)-4-methoxybutan-1-one?
The IUPAC name of 1-(1H-imidazol-5-yl)-4-methoxybutan-1-one (CID 89326565) is 1-(1H-imidazol-5-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(1H-imidazol-5-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(1H-imidazol-5-yl)-4-methoxybutan-1-one is COCCCC(=O)c1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-yl)-4-methoxybutan-1-one?
The InChIKey is XUKCDGGZRRHUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-12-4-2-3-8(11)7-5-9-6-10-7/h5-6H,2-4H2,1H3,(H,9,10).
What are the key properties of 1-(1H-imidazol-5-yl)-4-methoxybutan-1-one?
1-(1H-imidazol-5-yl)-4-methoxybutan-1-one has a molecular weight of 168.20 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 89326565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).