methyl 2-chloro-6-(3-chloropropyl)benzoate

C11H12Cl2O2 — CID 134649012

IUPACmethyl 2-chloro-6-(3-chloropropyl)benzoate
SMILESCOC(=O)c1c(Cl)cccc1CCCCl
InChIInChI=1S/C11H12Cl2O2/c1-15-11(14)10-8(5-3-7-12)4-2-6-9(10)13/h2,4,6H,3,5,7H2,1H3
InChIKeyKGKAGXYJRKAVDW-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.30
Rot. Bonds4

About methyl 2-chloro-6-(3-chloropropyl)benzoate

methyl 2-chloro-6-(3-chloropropyl)benzoate (PubChem CID 134649012) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is methyl 2-chloro-6-(3-chloropropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-(3-chloropropyl)benzoate
PubChem CID134649012
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Namemethyl 2-chloro-6-(3-chloropropyl)benzoate
SMILESCOC(=O)c1c(Cl)cccc1CCCCl
InChIInChI=1S/C11H12Cl2O2/c1-15-11(14)10-8(5-3-7-12)4-2-6-9(10)13/h2,4,6H,3,5,7H2,1H3
InChIKeyKGKAGXYJRKAVDW-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate
CID 134649062
methyl 3-chloro-2-(3-chloropropanoyl)benzoate
CID 134648946
methyl 2-chloro-6-(methoxymethoxy)benzoate
CID 139356689
methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate
CID 46735303
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083
methyl 2-chloro-6-prop-1-en-2-ylbenzoate
CID 129080595
methyl 2-chloro-6-hydrazinylbenzoate
CID 67291363
methyl 2-[2-(4-chlorophenyl)ethyl]-6-hydroxybenzoate
CID 46735461
methyl 2-[(2-chlorophenyl)methoxymethyl]-6-methoxybenzoate
CID 46735306
1-chloro-3-(3-chloropropyl)-2-fluorobenzene
CID 53434110

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-(3-chloropropyl)benzoate?
The IUPAC name of methyl 2-chloro-6-(3-chloropropyl)benzoate (CID 134649012) is methyl 2-chloro-6-(3-chloropropyl)benzoate.
What is the SMILES notation for methyl 2-chloro-6-(3-chloropropyl)benzoate?
The canonical SMILES for methyl 2-chloro-6-(3-chloropropyl)benzoate is COC(=O)c1c(Cl)cccc1CCCCl.
What is the InChIKey of methyl 2-chloro-6-(3-chloropropyl)benzoate?
The InChIKey is KGKAGXYJRKAVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-15-11(14)10-8(5-3-7-12)4-2-6-9(10)13/h2,4,6H,3,5,7H2,1H3.
What are the key properties of methyl 2-chloro-6-(3-chloropropyl)benzoate?
methyl 2-chloro-6-(3-chloropropyl)benzoate has a molecular weight of 247.12 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-(3-chloropropyl)benzoate is sourced from PubChem (CID 134649012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).