methyl 3-chloro-2-(3-chloropropanoyl)benzoate

C11H10Cl2O3 — CID 134648946

IUPACmethyl 3-chloro-2-(3-chloropropanoyl)benzoate
SMILESCOC(=O)c1cccc(Cl)c1C(=O)CCCl
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)7-3-2-4-8(13)10(7)9(14)5-6-12/h2-4H,5-6H2,1H3
InChIKeyBUTJPNUTYVDLNA-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.94
Rot. Bonds4

About methyl 3-chloro-2-(3-chloropropanoyl)benzoate

methyl 3-chloro-2-(3-chloropropanoyl)benzoate (PubChem CID 134648946) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is methyl 3-chloro-2-(3-chloropropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(3-chloropropanoyl)benzoate
PubChem CID134648946
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Namemethyl 3-chloro-2-(3-chloropropanoyl)benzoate
SMILESCOC(=O)c1cccc(Cl)c1C(=O)CCCl
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)7-3-2-4-8(13)10(7)9(14)5-6-12/h2-4H,5-6H2,1H3
InChIKeyBUTJPNUTYVDLNA-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-bromopropanoyl)-6-chlorobenzoate
CID 134648924
1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one
CID 118852598
methyl 2-chloro-6-prop-1-en-2-ylbenzoate
CID 129080595
methyl 2-chloro-6-(3-chloropropyl)benzoate
CID 134649012
CID 159993809
CID 159993809
2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate
CID 134649062
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
methyl 3-chloro-2-cyanobenzoate
CID 55264601

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-(3-chloropropanoyl)benzoate?
The IUPAC name of methyl 3-chloro-2-(3-chloropropanoyl)benzoate (CID 134648946) is methyl 3-chloro-2-(3-chloropropanoyl)benzoate.
What is the SMILES notation for methyl 3-chloro-2-(3-chloropropanoyl)benzoate?
The canonical SMILES for methyl 3-chloro-2-(3-chloropropanoyl)benzoate is COC(=O)c1cccc(Cl)c1C(=O)CCCl.
What is the InChIKey of methyl 3-chloro-2-(3-chloropropanoyl)benzoate?
The InChIKey is BUTJPNUTYVDLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-16-11(15)7-3-2-4-8(13)10(7)9(14)5-6-12/h2-4H,5-6H2,1H3.
What are the key properties of methyl 3-chloro-2-(3-chloropropanoyl)benzoate?
methyl 3-chloro-2-(3-chloropropanoyl)benzoate has a molecular weight of 261.10 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-(3-chloropropanoyl)benzoate is sourced from PubChem (CID 134648946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).