5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

C12H10Cl2O2 — CID 659476

IUPAC5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H10Cl2O2/c13-11-2-1-7(5-12(11)14)8-3-9(15)6-10(16)4-8/h1-2,5-6,8,15H,3-4H2
InChIKeyGUAGWXTVNDXCMH-UHFFFAOYSA-N
MW257.12 g/mol
LogP3.88
Rot. Bonds1

About 5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one

5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 659476) has the molecular formula C12H10Cl2O2 and a molecular weight of 257.12 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID659476
Molecular FormulaC12H10Cl2O2
Molecular Weight257.12 g/mol
Exact Mass256.01
IUPAC Name5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H10Cl2O2/c13-11-2-1-7(5-12(11)14)8-3-9(15)6-10(16)4-8/h1-2,5-6,8,15H,3-4H2
InChIKeyGUAGWXTVNDXCMH-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one (CID 659476) is 5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one is O=C1C=C(O)CC(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is GUAGWXTVNDXCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O2/c13-11-2-1-7(5-12(11)14)8-3-9(15)6-10(16)4-8/h1-2,5-6,8,15H,3-4H2.
What are the key properties of 5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one?
5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 257.12 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 659476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).