methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate

C10H10BrClO3 — CID 171013994

IUPACmethyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
SMILESCOC(=O)c1cc(CBr)cc(OC)c1Cl
InChIInChI=1S/C10H10BrClO3/c1-14-8-4-6(5-11)3-7(9(8)12)10(13)15-2/h3-4H,5H2,1-2H3
InChIKeyHMFJVSHMHIAERE-UHFFFAOYSA-N
MW293.54 g/mol
LogP3.03
Rot. Bonds3

About methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate

methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate (PubChem CID 171013994) has the molecular formula C10H10BrClO3 and a molecular weight of 293.54 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
PubChem CID171013994
Molecular FormulaC10H10BrClO3
Molecular Weight293.54 g/mol
Exact Mass291.95
IUPAC Namemethyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
SMILESCOC(=O)c1cc(CBr)cc(OC)c1Cl
InChIInChI=1S/C10H10BrClO3/c1-14-8-4-6(5-11)3-7(9(8)12)10(13)15-2/h3-4H,5H2,1-2H3
InChIKeyHMFJVSHMHIAERE-UHFFFAOYSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.54
LogP ≤ 53.03
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 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
CID 171013890
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 2-chloro-3-methoxybenzoate
CID 10262208
methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
CID 146456843
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate?
The IUPAC name of methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate (CID 171013994) is methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate?
The canonical SMILES for methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate is COC(=O)c1cc(CBr)cc(OC)c1Cl.
What is the InChIKey of methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate?
The InChIKey is HMFJVSHMHIAERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO3/c1-14-8-4-6(5-11)3-7(9(8)12)10(13)15-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate?
methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate has a molecular weight of 293.54 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate is sourced from PubChem (CID 171013994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).