1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one

C11H13ClO2 — CID 121321009

IUPAC1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one
SMILESCc1cc(C(=O)C(C)C)c(Cl)cc1O
InChIInChI=1S/C11H13ClO2/c1-6(2)11(14)8-4-7(3)10(13)5-9(8)12/h4-6,13H,1-3H3
InChIKeyDEMRPNFGBKQGKV-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.19
Rot. Bonds2

About 1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one

1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one (PubChem CID 121321009) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one
PubChem CID121321009
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one
SMILESCc1cc(C(=O)C(C)C)c(Cl)cc1O
InChIInChI=1S/C11H13ClO2/c1-6(2)11(14)8-4-7(3)10(13)5-9(8)12/h4-6,13H,1-3H3
InChIKeyDEMRPNFGBKQGKV-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one (CID 121321009) is 1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one is Cc1cc(C(=O)C(C)C)c(Cl)cc1O.
What is the InChIKey of 1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one?
The InChIKey is DEMRPNFGBKQGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-6(2)11(14)8-4-7(3)10(13)5-9(8)12/h4-6,13H,1-3H3.
What are the key properties of 1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one?
1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one has a molecular weight of 212.68 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-hydroxy-5-methylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 121321009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).