1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione

C12H11ClO2 — CID 165483892

IUPAC1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione
SMILESO=C(CC(=O)C1(Cl)CC1)c1ccccc1
InChIInChI=1S/C12H11ClO2/c13-12(6-7-12)11(15)8-10(14)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyAYZPNOMBODKEIH-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.60
Rot. Bonds4

About 1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione

1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione (PubChem CID 165483892) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione
PubChem CID165483892
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione
SMILESO=C(CC(=O)C1(Cl)CC1)c1ccccc1
InChIInChI=1S/C12H11ClO2/c13-12(6-7-12)11(15)8-10(14)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyAYZPNOMBODKEIH-UHFFFAOYSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
benzamide;1,1-dichlorocyclopropane
CID 175468007
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
CID 173152165
CID 173152165
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
silver 3-oxo-3-phenylpropanoate
CID 86633512
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
erbium;1-phenylbutane-1,3-dione
CID 175058632
4-oxo-4-phenylbutanoyl chloride
CID 10932389
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione (CID 165483892) is 1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione is O=C(CC(=O)C1(Cl)CC1)c1ccccc1.
What is the InChIKey of 1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione?
The InChIKey is AYZPNOMBODKEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c13-12(6-7-12)11(15)8-10(14)9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione?
1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione has a molecular weight of 222.67 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorocyclopropyl)-3-phenylpropane-1,3-dione is sourced from PubChem (CID 165483892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).