methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate

C12H14BrClO2 — CID 131297475

IUPACmethyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate
SMILESCOC(=O)c1cccc(CCl)c1CCCBr
InChIInChI=1S/C12H14BrClO2/c1-16-12(15)11-5-2-4-9(8-14)10(11)6-3-7-13/h2,4-5H,3,6-8H2,1H3
InChIKeyXTSRWKBECMZKRR-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate

methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate (PubChem CID 131297475) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate
PubChem CID131297475
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Namemethyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate
SMILESCOC(=O)c1cccc(CCl)c1CCCBr
InChIInChI=1S/C12H14BrClO2/c1-16-12(15)11-5-2-4-9(8-14)10(11)6-3-7-13/h2,4-5H,3,6-8H2,1H3
InChIKeyXTSRWKBECMZKRR-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.54
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-(chloromethyl)-2-methoxybenzoate
CID 22615935
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710
methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate
CID 134634874
CID 88887659
CID 88887659
methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
CID 134633970
methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
CID 159807682
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
CID 134644992

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate?
The IUPAC name of methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate (CID 131297475) is methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate.
What is the SMILES notation for methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate?
The canonical SMILES for methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate is COC(=O)c1cccc(CCl)c1CCCBr.
What is the InChIKey of methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate?
The InChIKey is XTSRWKBECMZKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-16-12(15)11-5-2-4-9(8-14)10(11)6-3-7-13/h2,4-5H,3,6-8H2,1H3.
What are the key properties of methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate?
methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate has a molecular weight of 305.60 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromopropyl)-3-(chloromethyl)benzoate is sourced from PubChem (CID 131297475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).