2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione

C11H9ClO2 — CID 68579255

IUPAC2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione
SMILESCC1(c2ccc(Cl)cc2)C(=O)CC1=O
InChIInChI=1S/C11H9ClO2/c1-11(9(13)6-10(11)14)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
InChIKeyDLPLPYLWHTXFLD-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.14
Rot. Bonds1

About 2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione

2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione (PubChem CID 68579255) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione
PubChem CID68579255
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Name2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione
SMILESCC1(c2ccc(Cl)cc2)C(=O)CC1=O
InChIInChI=1S/C11H9ClO2/c1-11(9(13)6-10(11)14)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
InChIKeyDLPLPYLWHTXFLD-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione?
The IUPAC name of 2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione (CID 68579255) is 2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione?
The canonical SMILES for 2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione is CC1(c2ccc(Cl)cc2)C(=O)CC1=O.
What is the InChIKey of 2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione?
The InChIKey is DLPLPYLWHTXFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2/c1-11(9(13)6-10(11)14)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione?
2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione has a molecular weight of 208.64 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-methylcyclobutane-1,3-dione is sourced from PubChem (CID 68579255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).