3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one

C13H13ClO2 — CID 3765071

IUPAC3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
SMILESO=C1C=C(C(O)c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C13H13ClO2/c14-11-6-4-9(5-7-11)13(16)10-2-1-3-12(15)8-10/h4-8,13,16H,1-3H2
InChIKeyWUKYIIIAYCGJQM-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.05
Rot. Bonds2

About 3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one

3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one (PubChem CID 3765071) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
PubChem CID3765071
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
SMILESO=C1C=C(C(O)c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C13H13ClO2/c14-11-6-4-9(5-7-11)13(16)10-2-1-3-12(15)8-10/h4-8,13,16H,1-3H2
InChIKeyWUKYIIIAYCGJQM-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one (CID 3765071) is 3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one is O=C1C=C(C(O)c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The InChIKey is WUKYIIIAYCGJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c14-11-6-4-9(5-7-11)13(16)10-2-1-3-12(15)8-10/h4-8,13,16H,1-3H2.
What are the key properties of 3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one has a molecular weight of 236.70 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 3765071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).