4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid

C10H7ClO5 — CID 91006990

IUPAC4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(O)cc1Cl
InChIInChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-3,12H,4H2,(H,15,16)
InChIKeyATCLPSAPHMSEKL-UHFFFAOYSA-N
MW242.61 g/mol
LogP1.27
Rot. Bonds4

About 4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid

4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid (PubChem CID 91006990) has the molecular formula C10H7ClO5 and a molecular weight of 242.61 g/mol. Its IUPAC name is 4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid
PubChem CID91006990
Molecular FormulaC10H7ClO5
Molecular Weight242.61 g/mol
Exact Mass242.00
IUPAC Name4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(O)cc1Cl
InChIInChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-3,12H,4H2,(H,15,16)
InChIKeyATCLPSAPHMSEKL-UHFFFAOYSA-N
XLogP1.27
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.61
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid (CID 91006990) is 4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccc(O)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid?
The InChIKey is ATCLPSAPHMSEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-3,12H,4H2,(H,15,16).
What are the key properties of 4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid?
4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid has a molecular weight of 242.61 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-hydroxyphenyl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 91006990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).