2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid

C11H10ClIO3 — CID 131265388

IUPAC2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid
SMILESCC(=O)C(Cl)c1cccc(I)c1CC(=O)O
InChIInChI=1S/C11H10ClIO3/c1-6(14)11(12)7-3-2-4-9(13)8(7)5-10(15)16/h2-4,11H,5H2,1H3,(H,15,16)
InChIKeyDNSGHEHHBCZXSO-UHFFFAOYSA-N
MW352.56 g/mol
LogP2.79
Rot. Bonds4

About 2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid

2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid (PubChem CID 131265388) has the molecular formula C11H10ClIO3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid
PubChem CID131265388
Molecular FormulaC11H10ClIO3
Molecular Weight352.56 g/mol
Exact Mass351.94
IUPAC Name2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid
SMILESCC(=O)C(Cl)c1cccc(I)c1CC(=O)O
InChIInChI=1S/C11H10ClIO3/c1-6(14)11(12)7-3-2-4-9(13)8(7)5-10(15)16/h2-4,11H,5H2,1H3,(H,15,16)
InChIKeyDNSGHEHHBCZXSO-UHFFFAOYSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
2-[2-(carboxymethyl)-3-iodophenyl]acetic acid;hydroiodide
CID 172684004
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
CID 130925789
2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
CID 170837661
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
CID 130837007
1-[2,3-bis(sulfanyl)phenyl]-1-chloropropan-2-one
CID 130936777
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
CID 170837652
2-[2,3-bis(carboxymethyl)-4-iodophenyl]acetic acid
CID 67126881
1-chloro-1-(2-fluoro-3-methylphenyl)propan-2-one
CID 131010218
2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135740852
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid?
The IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid (CID 131265388) is 2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid.
What is the SMILES notation for 2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid?
The canonical SMILES for 2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid is CC(=O)C(Cl)c1cccc(I)c1CC(=O)O.
What is the InChIKey of 2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid?
The InChIKey is DNSGHEHHBCZXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClIO3/c1-6(14)11(12)7-3-2-4-9(13)8(7)5-10(15)16/h2-4,11H,5H2,1H3,(H,15,16).
What are the key properties of 2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid?
2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid has a molecular weight of 352.56 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid is sourced from PubChem (CID 131265388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).