methyl 2-(bromomethyl)-3-propan-2-ylbenzoate

C12H15BrO2 — CID 91380852

IUPACmethyl 2-(bromomethyl)-3-propan-2-ylbenzoate
SMILESCOC(=O)c1cccc(C(C)C)c1CBr
InChIInChI=1S/C12H15BrO2/c1-8(2)9-5-4-6-10(11(9)7-13)12(14)15-3/h4-6,8H,7H2,1-3H3
InChIKeyPPOFONUHFKXSQC-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.49
Rot. Bonds3

About methyl 2-(bromomethyl)-3-propan-2-ylbenzoate

methyl 2-(bromomethyl)-3-propan-2-ylbenzoate (PubChem CID 91380852) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-3-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-3-propan-2-ylbenzoate
PubChem CID91380852
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Namemethyl 2-(bromomethyl)-3-propan-2-ylbenzoate
SMILESCOC(=O)c1cccc(C(C)C)c1CBr
InChIInChI=1S/C12H15BrO2/c1-8(2)9-5-4-6-10(11(9)7-13)12(14)15-3/h4-6,8H,7H2,1-3H3
InChIKeyPPOFONUHFKXSQC-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.49
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

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ethane;methyl 2-methyl-6-propan-2-ylbenzoate
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[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-3-propan-2-ylbenzoate?
The IUPAC name of methyl 2-(bromomethyl)-3-propan-2-ylbenzoate (CID 91380852) is methyl 2-(bromomethyl)-3-propan-2-ylbenzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-3-propan-2-ylbenzoate?
The canonical SMILES for methyl 2-(bromomethyl)-3-propan-2-ylbenzoate is COC(=O)c1cccc(C(C)C)c1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-3-propan-2-ylbenzoate?
The InChIKey is PPOFONUHFKXSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8(2)9-5-4-6-10(11(9)7-13)12(14)15-3/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-(bromomethyl)-3-propan-2-ylbenzoate?
methyl 2-(bromomethyl)-3-propan-2-ylbenzoate has a molecular weight of 271.15 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-3-propan-2-ylbenzoate is sourced from PubChem (CID 91380852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).