2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one

C13H11ClO — CID 11680147

IUPAC2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one
SMILESO=C1CCC=CC=C1c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO/c14-11-8-6-10(7-9-11)12-4-2-1-3-5-13(12)15/h1-2,4,6-9H,3,5H2
InChIKeyASRCRGSLTNBFJQ-UHFFFAOYSA-N
MW218.68 g/mol
LogP3.64
Rot. Bonds1

About 2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one

2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one (PubChem CID 11680147) has the molecular formula C13H11ClO and a molecular weight of 218.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one
PubChem CID11680147
Molecular FormulaC13H11ClO
Molecular Weight218.68 g/mol
Exact Mass218.05
IUPAC Name2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one
SMILESO=C1CCC=CC=C1c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClO/c14-11-8-6-10(7-9-11)12-4-2-1-3-5-13(12)15/h1-2,4,6-9H,3,5H2
InChIKeyASRCRGSLTNBFJQ-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one?
The IUPAC name of 2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one (CID 11680147) is 2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one?
The canonical SMILES for 2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one is O=C1CCC=CC=C1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one?
The InChIKey is ASRCRGSLTNBFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO/c14-11-8-6-10(7-9-11)12-4-2-1-3-5-13(12)15/h1-2,4,6-9H,3,5H2.
What are the key properties of 2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one?
2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one has a molecular weight of 218.68 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)cyclohepta-2,4-dien-1-one is sourced from PubChem (CID 11680147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).