2-chloro-6-(2-oxobutyl)benzoic acid

C11H11ClO3 — CID 123235479

IUPAC2-chloro-6-(2-oxobutyl)benzoic acid
SMILESCCC(=O)Cc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C11H11ClO3/c1-2-8(13)6-7-4-3-5-9(12)10(7)11(14)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyABOQETABPRUIGH-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.56
Rot. Bonds4

About 2-chloro-6-(2-oxobutyl)benzoic acid

2-chloro-6-(2-oxobutyl)benzoic acid (PubChem CID 123235479) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-chloro-6-(2-oxobutyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(2-oxobutyl)benzoic acid
PubChem CID123235479
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name2-chloro-6-(2-oxobutyl)benzoic acid
SMILESCCC(=O)Cc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C11H11ClO3/c1-2-8(13)6-7-4-3-5-9(12)10(7)11(14)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyABOQETABPRUIGH-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2R)-2-aminopropyl]-6-chlorobenzoic acid
CID 131123294
CID 11251659
CID 11251659
2-chloro-N-(2,4-difluorophenyl)-6-(2-oxobutyl)benzamide
CID 144543963
2-(2-oxobutyl)benzoic acid
CID 12758327
1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one
CID 130926000
2-chloro-6-[(2-ethylphenyl)methylamino]benzoic acid
CID 64694791
2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate
CID 134649062
2,6-diethylbenzoic acid;molecular nitrogen
CID 70486014
1-naphthalen-1-ylbutan-2-one
CID 4564544
2-chloro-6-ethyl-N-methylbenzamide
CID 142221767
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-oxobutyl)benzoic acid?
The IUPAC name of 2-chloro-6-(2-oxobutyl)benzoic acid (CID 123235479) is 2-chloro-6-(2-oxobutyl)benzoic acid.
What is the SMILES notation for 2-chloro-6-(2-oxobutyl)benzoic acid?
The canonical SMILES for 2-chloro-6-(2-oxobutyl)benzoic acid is CCC(=O)Cc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(2-oxobutyl)benzoic acid?
The InChIKey is ABOQETABPRUIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-8(13)6-7-4-3-5-9(12)10(7)11(14)15/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-chloro-6-(2-oxobutyl)benzoic acid?
2-chloro-6-(2-oxobutyl)benzoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-oxobutyl)benzoic acid is sourced from PubChem (CID 123235479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).