2-chloro-2-methoxy-1-phenylpropan-1-one

C10H11ClO2 — CID 89336045

IUPAC2-chloro-2-methoxy-1-phenylpropan-1-one
SMILESCOC(C)(Cl)C(=O)c1ccccc1
InChIInChI=1S/C10H11ClO2/c1-10(11,13-2)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyPTKJQYPPBMLLMJ-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.47
Rot. Bonds3

About 2-chloro-2-methoxy-1-phenylpropan-1-one

2-chloro-2-methoxy-1-phenylpropan-1-one (PubChem CID 89336045) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-chloro-2-methoxy-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-chloro-2-methoxy-1-phenylpropan-1-one
PubChem CID89336045
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name2-chloro-2-methoxy-1-phenylpropan-1-one
SMILESCOC(C)(Cl)C(=O)c1ccccc1
InChIInChI=1S/C10H11ClO2/c1-10(11,13-2)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyPTKJQYPPBMLLMJ-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 19878470
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
2,3,3,3-tetrafluoro-2-methoxy-1-phenylpropan-1-one
CID 101146953
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-chloro-1,2,2-triphenylethanone
CID 11301235
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
3-(dimethylamino)-2-methoxy-2-methyl-1-phenylpropan-1-one
CID 20547322
2-(1,1-dichloroethoxy)-2-hydroxy-1,2-diphenylethanone
CID 70447241
2,2-dichloro-3-methoxy-1,3-diphenylpropan-1-one
CID 13184442
(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
CID 141050108
2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methoxy-1-phenylpropan-1-one?
The IUPAC name of 2-chloro-2-methoxy-1-phenylpropan-1-one (CID 89336045) is 2-chloro-2-methoxy-1-phenylpropan-1-one.
What is the SMILES notation for 2-chloro-2-methoxy-1-phenylpropan-1-one?
The canonical SMILES for 2-chloro-2-methoxy-1-phenylpropan-1-one is COC(C)(Cl)C(=O)c1ccccc1.
What is the InChIKey of 2-chloro-2-methoxy-1-phenylpropan-1-one?
The InChIKey is PTKJQYPPBMLLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-10(11,13-2)9(12)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 2-chloro-2-methoxy-1-phenylpropan-1-one?
2-chloro-2-methoxy-1-phenylpropan-1-one has a molecular weight of 198.65 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methoxy-1-phenylpropan-1-one is sourced from PubChem (CID 89336045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).