5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid

C11H10Cl2O3 — CID 131357297

IUPAC5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid
SMILESCC(=O)C(Cl)c1ccc(CCl)cc1C(=O)O
InChIInChI=1S/C11H10Cl2O3/c1-6(14)10(13)8-3-2-7(5-12)4-9(8)11(15)16/h2-4,10H,5H2,1H3,(H,15,16)
InChIKeyZOJVFDLBTXKXLF-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.99
Rot. Bonds4

About 5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid

5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid (PubChem CID 131357297) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid.

Molecular Properties

Compound Name5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid
PubChem CID131357297
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Name5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid
SMILESCC(=O)C(Cl)c1ccc(CCl)cc1C(=O)O
InChIInChI=1S/C11H10Cl2O3/c1-6(14)10(13)8-3-2-7(5-12)4-9(8)11(15)16/h2-4,10H,5H2,1H3,(H,15,16)
InChIKeyZOJVFDLBTXKXLF-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.99
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

2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 170837532
1-chloro-1-[4-(chloromethyl)-2-iodophenyl]propan-2-one
CID 130783196
1-[2-amino-5-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131168225
2-butan-2-yl-4-(chloromethyl)benzoic acid
CID 175154137
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid
CID 170837498
1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 118804167
5-(chloromethyl)-2-ethenylbenzoic acid
CID 154366657
1-[2-amino-4-(chloromethyl)phenyl]-1-bromopropan-2-one
CID 118849185
2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one
CID 130822919
2-bromo-1-[5-(chloromethyl)-2-hydroxyphenyl]propan-1-one
CID 130894976
1-bromo-1-[2-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 130882892

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid?
The IUPAC name of 5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid (CID 131357297) is 5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid.
What is the SMILES notation for 5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid?
The canonical SMILES for 5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid is CC(=O)C(Cl)c1ccc(CCl)cc1C(=O)O.
What is the InChIKey of 5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid?
The InChIKey is ZOJVFDLBTXKXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-6(14)10(13)8-3-2-7(5-12)4-9(8)11(15)16/h2-4,10H,5H2,1H3,(H,15,16).
What are the key properties of 5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid?
5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid has a molecular weight of 261.10 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid is sourced from PubChem (CID 131357297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).