2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one

C9H9ClO3 — CID 130826367

IUPAC2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one
SMILESCC(Cl)C(=O)c1c(O)cccc1O
InChIInChI=1S/C9H9ClO3/c1-5(10)9(13)8-6(11)3-2-4-7(8)12/h2-5,11-12H,1H3
InChIKeyDUSSWEVWXKJAMI-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.91
Rot. Bonds2

About 2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one

2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one (PubChem CID 130826367) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is 2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one
PubChem CID130826367
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one
SMILESCC(Cl)C(=O)c1c(O)cccc1O
InChIInChI=1S/C9H9ClO3/c1-5(10)9(13)8-6(11)3-2-4-7(8)12/h2-5,11-12H,1H3
InChIKeyDUSSWEVWXKJAMI-UHFFFAOYSA-N
XLogP1.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2-methyl-6-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134617024
1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one
CID 130785604
3-bromo-2-(2-chloropropanoyl)benzaldehyde
CID 130781799
2-[2-(2-bromopropanoyl)-3-hydroxyphenyl]acetic acid
CID 170837899
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
2-chloro-1-(2,4-dihydroxy-3-methylphenyl)propan-1-one
CID 141444178
N-ethyl-2,6-dihydroxy-N-propan-2-ylbenzamide
CID 107689061
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
1-(2-hydroxy-6-propan-2-ylphenyl)ethanone
CID 130031479
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
2-chloro-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134619510

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one?
The IUPAC name of 2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one (CID 130826367) is 2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one?
The canonical SMILES for 2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one is CC(Cl)C(=O)c1c(O)cccc1O.
What is the InChIKey of 2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one?
The InChIKey is DUSSWEVWXKJAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c1-5(10)9(13)8-6(11)3-2-4-7(8)12/h2-5,11-12H,1H3.
What are the key properties of 2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one?
2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one has a molecular weight of 200.62 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one is sourced from PubChem (CID 130826367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).