3-(3-chlorophenyl)-2,4-dioxopentanoic acid

C11H9ClO4 — CID 174674103

IUPAC3-(3-chlorophenyl)-2,4-dioxopentanoic acid
SMILESCC(=O)C(C(=O)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C11H9ClO4/c1-6(13)9(10(14)11(15)16)7-3-2-4-8(12)5-7/h2-5,9H,1H3,(H,15,16)
InChIKeyYECRTQZGFMEGIA-UHFFFAOYSA-N
MW240.64 g/mol
LogP1.67
Rot. Bonds4

About 3-(3-chlorophenyl)-2,4-dioxopentanoic acid

3-(3-chlorophenyl)-2,4-dioxopentanoic acid (PubChem CID 174674103) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2,4-dioxopentanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2,4-dioxopentanoic acid
PubChem CID174674103
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name3-(3-chlorophenyl)-2,4-dioxopentanoic acid
SMILESCC(=O)C(C(=O)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C11H9ClO4/c1-6(13)9(10(14)11(15)16)7-3-2-4-8(12)5-7/h2-5,9H,1H3,(H,15,16)
InChIKeyYECRTQZGFMEGIA-UHFFFAOYSA-N
XLogP1.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
3-(3-chlorophenyl)butanoic acid
CID 71683749
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
1-(3-chlorophenyl)-1-ethoxypropan-2-one
CID 83225095
N-acetyl-2-chloro-2-(3-chlorophenyl)-N-hydroxyacetamide
CID 12623361
4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992749
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
2-(3-chlorophenyl)-5-methylhex-4-enoic acid
CID 79440640

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2,4-dioxopentanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2,4-dioxopentanoic acid (CID 174674103) is 3-(3-chlorophenyl)-2,4-dioxopentanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2,4-dioxopentanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2,4-dioxopentanoic acid is CC(=O)C(C(=O)C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2,4-dioxopentanoic acid?
The InChIKey is YECRTQZGFMEGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-6(13)9(10(14)11(15)16)7-3-2-4-8(12)5-7/h2-5,9H,1H3,(H,15,16).
What are the key properties of 3-(3-chlorophenyl)-2,4-dioxopentanoic acid?
3-(3-chlorophenyl)-2,4-dioxopentanoic acid has a molecular weight of 240.64 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2,4-dioxopentanoic acid is sourced from PubChem (CID 174674103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).