2-(3-chlorophenyl)-3-oxobutanoic acid

C10H9ClO3 — CID 118537968

IUPAC2-(3-chlorophenyl)-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C10H9ClO3/c1-6(12)9(10(13)14)7-3-2-4-8(11)5-7/h2-5,9H,1H3,(H,13,14)
InChIKeyAYZQWPZQFPXHBX-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.10
Rot. Bonds3

About 2-(3-chlorophenyl)-3-oxobutanoic acid

2-(3-chlorophenyl)-3-oxobutanoic acid (PubChem CID 118537968) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-oxobutanoic acid
PubChem CID118537968
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name2-(3-chlorophenyl)-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C10H9ClO3/c1-6(12)9(10(13)14)7-3-2-4-8(11)5-7/h2-5,9H,1H3,(H,13,14)
InChIKeyAYZQWPZQFPXHBX-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-2,4-dioxopentanoic acid
CID 174674103
3-oxo-2-(3-phenylphenyl)butanoic acid
CID 139972260
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
2-(3-chlorophenyl)-5-methylhex-4-enoic acid
CID 79440640
acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-oxobutanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-oxobutanoic acid (CID 118537968) is 2-(3-chlorophenyl)-3-oxobutanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-oxobutanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-oxobutanoic acid is CC(=O)C(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-oxobutanoic acid?
The InChIKey is AYZQWPZQFPXHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-6(12)9(10(13)14)7-3-2-4-8(11)5-7/h2-5,9H,1H3,(H,13,14).
What are the key properties of 2-(3-chlorophenyl)-3-oxobutanoic acid?
2-(3-chlorophenyl)-3-oxobutanoic acid has a molecular weight of 212.63 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-oxobutanoic acid is sourced from PubChem (CID 118537968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).