4-(2-iodoacetyl)benzoic acid

C9H7IO3 — CID 21257977

IUPAC4-(2-iodoacetyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)CI)cc1
InChIInChI=1S/C9H7IO3/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyHPCPBYQLJWKYSS-UHFFFAOYSA-N
MW290.06 g/mol
LogP2.00
Rot. Bonds3

About 4-(2-iodoacetyl)benzoic acid

4-(2-iodoacetyl)benzoic acid (PubChem CID 21257977) has the molecular formula C9H7IO3 and a molecular weight of 290.06 g/mol. Its IUPAC name is 4-(2-iodoacetyl)benzoic acid.

Molecular Properties

Compound Name4-(2-iodoacetyl)benzoic acid
PubChem CID21257977
Molecular FormulaC9H7IO3
Molecular Weight290.06 g/mol
Exact Mass289.94
IUPAC Name4-(2-iodoacetyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)CI)cc1
InChIInChI=1S/C9H7IO3/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyHPCPBYQLJWKYSS-UHFFFAOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.06
LogP ≤ 52.00
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

terephthalic acid
CID 160582437
4-(2-bromoacetyl)benzoic acid
CID 2756836
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
terephthalic acid azide
CID 159297891
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
zinc;oxygen(2-);terephthalic acid
CID 68542267
silver;terephthalic acid;zinc
CID 88512761
cobalt;nickel;terephthalic acid
CID 175016500

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodoacetyl)benzoic acid?
The IUPAC name of 4-(2-iodoacetyl)benzoic acid (CID 21257977) is 4-(2-iodoacetyl)benzoic acid.
What is the SMILES notation for 4-(2-iodoacetyl)benzoic acid?
The canonical SMILES for 4-(2-iodoacetyl)benzoic acid is O=C(O)c1ccc(C(=O)CI)cc1.
What is the InChIKey of 4-(2-iodoacetyl)benzoic acid?
The InChIKey is HPCPBYQLJWKYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO3/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 4-(2-iodoacetyl)benzoic acid?
4-(2-iodoacetyl)benzoic acid has a molecular weight of 290.06 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodoacetyl)benzoic acid is sourced from PubChem (CID 21257977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).