1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one

C13H15ClN2O2 — CID 67900756

IUPAC1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one
SMILESCCC(=O)C(OC1(Cl)C=CC=CC1)c1ncc[nH]1
InChIInChI=1S/C13H15ClN2O2/c1-2-10(17)11(12-15-8-9-16-12)18-13(14)6-4-3-5-7-13/h3-6,8-9,11H,2,7H2,1H3,(H,15,16)
InChIKeyXHQVGAMNTUJVGP-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.90
Rot. Bonds5

About 1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one

1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one (PubChem CID 67900756) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one
PubChem CID67900756
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one
SMILESCCC(=O)C(OC1(Cl)C=CC=CC1)c1ncc[nH]1
InChIInChI=1S/C13H15ClN2O2/c1-2-10(17)11(12-15-8-9-16-12)18-13(14)6-4-3-5-7-13/h3-6,8-9,11H,2,7H2,1H3,(H,15,16)
InChIKeyXHQVGAMNTUJVGP-UHFFFAOYSA-N
XLogP2.90
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one?
The IUPAC name of 1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one (CID 67900756) is 1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one.
What is the SMILES notation for 1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one?
The canonical SMILES for 1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one is CCC(=O)C(OC1(Cl)C=CC=CC1)c1ncc[nH]1.
What is the InChIKey of 1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one?
The InChIKey is XHQVGAMNTUJVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-10(17)11(12-15-8-9-16-12)18-13(14)6-4-3-5-7-13/h3-6,8-9,11H,2,7H2,1H3,(H,15,16).
What are the key properties of 1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one?
1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one has a molecular weight of 266.73 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one is sourced from PubChem (CID 67900756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).