2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid

C11H9ClO3 — CID 117322520

IUPAC2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(C2CC2)c(Cl)c1
InChIInChI=1S/C11H9ClO3/c12-9-5-7(10(13)11(14)15)3-4-8(9)6-1-2-6/h3-6H,1-2H2,(H,14,15)
InChIKeyJTGYFOAZAPPOSL-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.48
Rot. Bonds3

About 2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid

2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid (PubChem CID 117322520) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid
PubChem CID117322520
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(C2CC2)c(Cl)c1
InChIInChI=1S/C11H9ClO3/c12-9-5-7(10(13)11(14)15)3-4-8(9)6-1-2-6/h3-6H,1-2H2,(H,14,15)
InChIKeyJTGYFOAZAPPOSL-UHFFFAOYSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid
CID 162444943
3-chloro-4-pyrrolidin-3-ylbenzoic acid
CID 84790540
2-(4-cyclopropylphenyl)-2-oxoacetic acid
CID 117281739
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
CID 117452709
2-chloro-1-cyclohexyl-4-prop-1-en-2-ylbenzene
CID 154158818
1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone
CID 84702269
2-[3-bromo-4-(oxolan-3-yl)phenyl]-2-oxoacetic acid
CID 117481512
2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid
CID 117370492
2-chloro-1-cyclopropyl-4-methylbenzene;ethane
CID 144845511
2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid
CID 117400649
4-(2-chlorophenyl)cyclohexane-1-carboxylic acid
CID 18597617

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid (CID 117322520) is 2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid is O=C(O)C(=O)c1ccc(C2CC2)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid?
The InChIKey is JTGYFOAZAPPOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-9-5-7(10(13)11(14)15)3-4-8(9)6-1-2-6/h3-6H,1-2H2,(H,14,15).
What are the key properties of 2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid?
2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid has a molecular weight of 224.64 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117322520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).