2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid

C12H13ClO3 — CID 118802856

IUPAC2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid
SMILESCc1cccc(C(=O)CCCl)c1CC(=O)O
InChIInChI=1S/C12H13ClO3/c1-8-3-2-4-9(11(14)5-6-13)10(8)7-12(15)16/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyVYPHVFAQCFHIIS-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.43
Rot. Bonds5

About 2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid

2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid (PubChem CID 118802856) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid
PubChem CID118802856
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid
SMILESCc1cccc(C(=O)CCCl)c1CC(=O)O
InChIInChI=1S/C12H13ClO3/c1-8-3-2-4-9(11(14)5-6-13)10(8)7-12(15)16/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyVYPHVFAQCFHIIS-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
CID 131499240
1-(3-bromo-2-ethylphenyl)-3-chloropropan-1-one
CID 118807664
2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
1-(2-chloro-3-methylphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 115792581
1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one
CID 118832425
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
1-(2-acetyl-6-methylphenyl)propan-2-one
CID 58202287
2-(3-chloro-2,6-dimethylphenyl)acetic acid
CID 18401133
1-(2-bromo-3-hydroxyphenyl)-3-chloropropan-1-one
CID 118801894
diiodovanadium;2-(2,6-dimethylphenyl)acetic acid;(2,6-dimethylphenyl)methanol
CID 162055260
1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one
CID 81478035

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid?
The IUPAC name of 2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid (CID 118802856) is 2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid is Cc1cccc(C(=O)CCCl)c1CC(=O)O.
What is the InChIKey of 2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid?
The InChIKey is VYPHVFAQCFHIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8-3-2-4-9(11(14)5-6-13)10(8)7-12(15)16/h2-4H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid?
2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid has a molecular weight of 240.69 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid is sourced from PubChem (CID 118802856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).