2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one

C13H12Cl2O2 — CID 135057139

IUPAC2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC=C1[C@@H](O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2O2/c14-8-5-6-9(11(15)7-8)13(17)10-3-1-2-4-12(10)16/h3,5-7,13,17H,1-2,4H2/t13-/m0/s1
InChIKeyKWVQXBWGYSDBDK-ZDUSSCGKSA-N
MW271.14 g/mol
LogP3.71
Rot. Bonds2

About 2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one

2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one (PubChem CID 135057139) has the molecular formula C13H12Cl2O2 and a molecular weight of 271.14 g/mol. Its IUPAC name is 2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
PubChem CID135057139
Molecular FormulaC13H12Cl2O2
Molecular Weight271.14 g/mol
Exact Mass270.02
IUPAC Name2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one
SMILESO=C1CCCC=C1[C@@H](O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2O2/c14-8-5-6-9(11(15)7-8)13(17)10-3-1-2-4-12(10)16/h3,5-7,13,17H,1-2,4H2/t13-/m0/s1
InChIKeyKWVQXBWGYSDBDK-ZDUSSCGKSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-2-fluorophenyl)-(cyclopenten-1-yl)methanol
CID 62079111
(2,4-dichlorophenyl)-(3,5-dichlorophenyl)methanol
CID 63427541
2-[(1S)-1-hydroxyprop-2-enyl]cyclohex-2-en-1-one
CID 134978023
(2,4-dichlorophenyl)-(4-fluorophenyl)methanol
CID 20506318
(2,4-dichlorophenyl)-(3-methylpyrazin-2-yl)methanol
CID 166243334
bis[(2,4-dichlorophenyl)-hydroxymethyl]phosphinic acid
CID 139464935
(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methanol
CID 63426938
(3-chloro-2-fluorophenyl)-(2,4-dichlorophenyl)methanol
CID 81266328
(2-chloro-6-fluorophenyl)-(2,4-dichlorophenyl)methanol
CID 61271392
(4-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methanol
CID 62079642
(2,4-dichlorophenyl)-[4-(2,4-dichlorophenyl)-1-methylpyrrol-3-yl]methanol
CID 11452367
(2,5-dichlorophenyl)-(3,4-dihydro-2H-pyran-6-yl)methanol
CID 102649654

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one (CID 135057139) is 2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one is O=C1CCCC=C1[C@@H](O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
The InChIKey is KWVQXBWGYSDBDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H12Cl2O2/c14-8-5-6-9(11(15)7-8)13(17)10-3-1-2-4-12(10)16/h3,5-7,13,17H,1-2,4H2/t13-/m0/s1.
What are the key properties of 2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one?
2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one has a molecular weight of 271.14 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135057139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).