(2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate

C13H10Cl2O3 — CID 2820861

IUPAC(2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate
SMILESO=C1CCCC(OC(=O)c2ccccc2Cl)=C1Cl
InChIInChI=1S/C13H10Cl2O3/c14-9-5-2-1-4-8(9)13(17)18-11-7-3-6-10(16)12(11)15/h1-2,4-5H,3,6-7H2
InChIKeyCEMUUUWAVLRFHB-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.70
Rot. Bonds2

About (2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate

(2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate (PubChem CID 2820861) has the molecular formula C13H10Cl2O3 and a molecular weight of 285.13 g/mol. Its IUPAC name is (2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate.

Molecular Properties

Compound Name(2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate
PubChem CID2820861
Molecular FormulaC13H10Cl2O3
Molecular Weight285.13 g/mol
Exact Mass284.00
IUPAC Name(2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate
SMILESO=C1CCCC(OC(=O)c2ccccc2Cl)=C1Cl
InChIInChI=1S/C13H10Cl2O3/c14-9-5-2-1-4-8(9)13(17)18-11-7-3-6-10(16)12(11)15/h1-2,4-5H,3,6-7H2
InChIKeyCEMUUUWAVLRFHB-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate?
The IUPAC name of (2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate (CID 2820861) is (2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate.
What is the SMILES notation for (2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate?
The canonical SMILES for (2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate is O=C1CCCC(OC(=O)c2ccccc2Cl)=C1Cl.
What is the InChIKey of (2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate?
The InChIKey is CEMUUUWAVLRFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3/c14-9-5-2-1-4-8(9)13(17)18-11-7-3-6-10(16)12(11)15/h1-2,4-5H,3,6-7H2.
What are the key properties of (2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate?
(2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate has a molecular weight of 285.13 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-oxocyclohexen-1-yl) 2-chlorobenzoate is sourced from PubChem (CID 2820861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).