5-chloro-2-(3-oxopropyl)benzoic acid

C10H9ClO3 — CID 19737241

IUPAC5-chloro-2-(3-oxopropyl)benzoic acid
SMILESO=CCCc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C10H9ClO3/c11-8-4-3-7(2-1-5-12)9(6-8)10(13)14/h3-6H,1-2H2,(H,13,14)
InChIKeyAVTDXEPPRUNVJS-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.17
Rot. Bonds4

About 5-chloro-2-(3-oxopropyl)benzoic acid

5-chloro-2-(3-oxopropyl)benzoic acid (PubChem CID 19737241) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 5-chloro-2-(3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3-oxopropyl)benzoic acid
PubChem CID19737241
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name5-chloro-2-(3-oxopropyl)benzoic acid
SMILESO=CCCc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C10H9ClO3/c11-8-4-3-7(2-1-5-12)9(6-8)10(13)14/h3-6H,1-2H2,(H,13,14)
InChIKeyAVTDXEPPRUNVJS-UHFFFAOYSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-thiophen-2-ylethyl)benzoic acid
CID 154103735
3-(2,4-dichlorophenyl)propanal;ethane
CID 143735610
3-(2-bromo-4-chlorophenyl)propanal
CID 117372251
5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220861
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873
5-chloro-2-(2,4-dichlorophenyl)benzoic acid
CID 114026411
2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid
CID 162373271
2-aminooxycarbonyl-5-chlorobenzoic acid
CID 174257906
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
CID 117220906
5-chloro-2-(2,5-dichlorophenyl)benzoic acid
CID 39233778
5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499387
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-oxopropyl)benzoic acid?
The IUPAC name of 5-chloro-2-(3-oxopropyl)benzoic acid (CID 19737241) is 5-chloro-2-(3-oxopropyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(3-oxopropyl)benzoic acid?
The canonical SMILES for 5-chloro-2-(3-oxopropyl)benzoic acid is O=CCCc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(3-oxopropyl)benzoic acid?
The InChIKey is AVTDXEPPRUNVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c11-8-4-3-7(2-1-5-12)9(6-8)10(13)14/h3-6H,1-2H2,(H,13,14).
What are the key properties of 5-chloro-2-(3-oxopropyl)benzoic acid?
5-chloro-2-(3-oxopropyl)benzoic acid has a molecular weight of 212.63 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-oxopropyl)benzoic acid is sourced from PubChem (CID 19737241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).