methyl 3-(3-bromopropyl)-5-chlorobenzoate

C11H12BrClO2 — CID 134649009

IUPACmethyl 3-(3-bromopropyl)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(CCCBr)c1
InChIInChI=1S/C11H12BrClO2/c1-15-11(14)9-5-8(3-2-4-12)6-10(13)7-9/h5-7H,2-4H2,1H3
InChIKeyYJDLVVHQGUZGPU-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.45
Rot. Bonds4

About methyl 3-(3-bromopropyl)-5-chlorobenzoate

methyl 3-(3-bromopropyl)-5-chlorobenzoate (PubChem CID 134649009) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is methyl 3-(3-bromopropyl)-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-bromopropyl)-5-chlorobenzoate
PubChem CID134649009
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Namemethyl 3-(3-bromopropyl)-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)cc(CCCBr)c1
InChIInChI=1S/C11H12BrClO2/c1-15-11(14)9-5-8(3-2-4-12)6-10(13)7-9/h5-7H,2-4H2,1H3
InChIKeyYJDLVVHQGUZGPU-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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

methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134649375
methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate
CID 134648968
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
methyl 3-acetyl-5-chlorobenzoate
CID 69166843
ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
CID 134641156
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-tert-butyl-5-chlorobenzoate
CID 24729628
methyl 3-chloro-5-(2-chloropropanoyl)benzoate
CID 134648935
CID 153352095
CID 153352095
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromopropyl)-5-chlorobenzoate?
The IUPAC name of methyl 3-(3-bromopropyl)-5-chlorobenzoate (CID 134649009) is methyl 3-(3-bromopropyl)-5-chlorobenzoate.
What is the SMILES notation for methyl 3-(3-bromopropyl)-5-chlorobenzoate?
The canonical SMILES for methyl 3-(3-bromopropyl)-5-chlorobenzoate is COC(=O)c1cc(Cl)cc(CCCBr)c1.
What is the InChIKey of methyl 3-(3-bromopropyl)-5-chlorobenzoate?
The InChIKey is YJDLVVHQGUZGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-15-11(14)9-5-8(3-2-4-12)6-10(13)7-9/h5-7H,2-4H2,1H3.
What are the key properties of methyl 3-(3-bromopropyl)-5-chlorobenzoate?
methyl 3-(3-bromopropyl)-5-chlorobenzoate has a molecular weight of 291.57 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromopropyl)-5-chlorobenzoate is sourced from PubChem (CID 134649009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).