methyl 3-bromo-5-(3-chloropropyl)benzoate

C11H12BrClO2 — CID 134648499

IUPACmethyl 3-bromo-5-(3-chloropropyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(CCCCl)c1
InChIInChI=1S/C11H12BrClO2/c1-15-11(14)9-5-8(3-2-4-13)6-10(12)7-9/h5-7H,2-4H2,1H3
InChIKeyJZKWVRMMJMVMTD-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.41
Rot. Bonds4

About methyl 3-bromo-5-(3-chloropropyl)benzoate

methyl 3-bromo-5-(3-chloropropyl)benzoate (PubChem CID 134648499) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is methyl 3-bromo-5-(3-chloropropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(3-chloropropyl)benzoate
PubChem CID134648499
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Namemethyl 3-bromo-5-(3-chloropropyl)benzoate
SMILESCOC(=O)c1cc(Br)cc(CCCCl)c1
InChIInChI=1S/C11H12BrClO2/c1-15-11(14)9-5-8(3-2-4-13)6-10(12)7-9/h5-7H,2-4H2,1H3
InChIKeyJZKWVRMMJMVMTD-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.41
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

3-bromo-5-(3-chloropropyl)benzoic acid
CID 134625499
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
CID 171374074
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125
methyl 3-(3-bromopropyl)-5-chlorobenzoate
CID 134649009
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate
CID 134645353
methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
CID 146208889
methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate
CID 102412519
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134649375

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(3-chloropropyl)benzoate?
The IUPAC name of methyl 3-bromo-5-(3-chloropropyl)benzoate (CID 134648499) is methyl 3-bromo-5-(3-chloropropyl)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(3-chloropropyl)benzoate?
The canonical SMILES for methyl 3-bromo-5-(3-chloropropyl)benzoate is COC(=O)c1cc(Br)cc(CCCCl)c1.
What is the InChIKey of methyl 3-bromo-5-(3-chloropropyl)benzoate?
The InChIKey is JZKWVRMMJMVMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-15-11(14)9-5-8(3-2-4-13)6-10(12)7-9/h5-7H,2-4H2,1H3.
What are the key properties of methyl 3-bromo-5-(3-chloropropyl)benzoate?
methyl 3-bromo-5-(3-chloropropyl)benzoate has a molecular weight of 291.57 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(3-chloropropyl)benzoate is sourced from PubChem (CID 134648499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).