methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate

C18H17BrCl2O4 — CID 159807682

IUPACmethyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
SMILESCOC(=O)c1cccc(Cl)c1C.COC(=O)c1cccc(Cl)c1CBr
InChIInChI=1S/C9H8BrClO2.C9H9ClO2/c1-13-9(12)6-3-2-4-8(11)7(6)5-10;1-6-7(9(11)12-2)4-3-5-8(6)10/h2-4H,5H2,1H3;3-5H,1-2H3
InChIKeyNKPNQMJOTGLOIX-UHFFFAOYSA-N
MW448.14 g/mol
LogP5.46
Rot. Bonds3

About methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate

methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate (PubChem CID 159807682) has the molecular formula C18H17BrCl2O4 and a molecular weight of 448.14 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
PubChem CID159807682
Molecular FormulaC18H17BrCl2O4
Molecular Weight448.14 g/mol
Exact Mass445.97
IUPAC Namemethyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate
SMILESCOC(=O)c1cccc(Cl)c1C.COC(=O)c1cccc(Cl)c1CBr
InChIInChI=1S/C9H8BrClO2.C9H9ClO2/c1-13-9(12)6-3-2-4-8(11)7(6)5-10;1-6-7(9(11)12-2)4-3-5-8(6)10/h2-4H,5H2,1H3;3-5H,1-2H3
InChIKeyNKPNQMJOTGLOIX-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.14
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate?
The IUPAC name of methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate (CID 159807682) is methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate?
The canonical SMILES for methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate is COC(=O)c1cccc(Cl)c1C.COC(=O)c1cccc(Cl)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate?
The InChIKey is NKPNQMJOTGLOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2.C9H9ClO2/c1-13-9(12)6-3-2-4-8(11)7(6)5-10;1-6-7(9(11)12-2)4-3-5-8(6)10/h2-4H,5H2,1H3;3-5H,1-2H3.
What are the key properties of methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate?
methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate has a molecular weight of 448.14 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-3-chlorobenzoate;methyl 3-chloro-2-methylbenzoate is sourced from PubChem (CID 159807682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).