3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one

C13H12Cl2O2 — CID 141028922

IUPAC3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one
SMILESO=C1CCCC(Cl)=C1C(=O)C1=CCCC(Cl)=C1
InChIInChI=1S/C13H12Cl2O2/c14-9-4-1-3-8(7-9)13(17)12-10(15)5-2-6-11(12)16/h3,7H,1-2,4-6H2
InChIKeyIYEIPCIPFJDOEK-UHFFFAOYSA-N
MW271.14 g/mol
LogP3.64
Rot. Bonds2

About 3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one

3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one (PubChem CID 141028922) has the molecular formula C13H12Cl2O2 and a molecular weight of 271.14 g/mol. Its IUPAC name is 3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one
PubChem CID141028922
Molecular FormulaC13H12Cl2O2
Molecular Weight271.14 g/mol
Exact Mass270.02
IUPAC Name3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one
SMILESO=C1CCCC(Cl)=C1C(=O)C1=CCCC(Cl)=C1
InChIInChI=1S/C13H12Cl2O2/c14-9-4-1-3-8(7-9)13(17)12-10(15)5-2-6-11(12)16/h3,7H,1-2,4-6H2
InChIKeyIYEIPCIPFJDOEK-UHFFFAOYSA-N
XLogP3.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one?
The IUPAC name of 3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one (CID 141028922) is 3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one is O=C1CCCC(Cl)=C1C(=O)C1=CCCC(Cl)=C1.
What is the InChIKey of 3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one?
The InChIKey is IYEIPCIPFJDOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O2/c14-9-4-1-3-8(7-9)13(17)12-10(15)5-2-6-11(12)16/h3,7H,1-2,4-6H2.
What are the key properties of 3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one?
3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one has a molecular weight of 271.14 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one is sourced from PubChem (CID 141028922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).