ethyl 4-(bromomethyl)-2-methylbenzoate

C11H13BrO2 — CID 21257185

IUPACethyl 4-(bromomethyl)-2-methylbenzoate
SMILESCCOC(=O)c1ccc(CBr)cc1C
InChIInChI=1S/C11H13BrO2/c1-3-14-11(13)10-5-4-9(7-12)6-8(10)2/h4-6H,3,7H2,1-2H3
InChIKeyJCUFLGMULAMOKC-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.07
Rot. Bonds3

About ethyl 4-(bromomethyl)-2-methylbenzoate

ethyl 4-(bromomethyl)-2-methylbenzoate (PubChem CID 21257185) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-2-methylbenzoate
PubChem CID21257185
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Nameethyl 4-(bromomethyl)-2-methylbenzoate
SMILESCCOC(=O)c1ccc(CBr)cc1C
InChIInChI=1S/C11H13BrO2/c1-3-14-11(13)10-5-4-9(7-12)6-8(10)2/h4-6H,3,7H2,1-2H3
InChIKeyJCUFLGMULAMOKC-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.07
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

ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 5-(bromomethyl)-2-hydrazinylbenzoate
CID 134648710
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
CID 134648960
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate
CID 139792676
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
bromo 4-(2-bromoethyl)-2-methylbenzoate
CID 174619261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-2-methylbenzoate?
The IUPAC name of ethyl 4-(bromomethyl)-2-methylbenzoate (CID 21257185) is ethyl 4-(bromomethyl)-2-methylbenzoate.
What is the SMILES notation for ethyl 4-(bromomethyl)-2-methylbenzoate?
The canonical SMILES for ethyl 4-(bromomethyl)-2-methylbenzoate is CCOC(=O)c1ccc(CBr)cc1C.
What is the InChIKey of ethyl 4-(bromomethyl)-2-methylbenzoate?
The InChIKey is JCUFLGMULAMOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-3-14-11(13)10-5-4-9(7-12)6-8(10)2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 4-(bromomethyl)-2-methylbenzoate?
ethyl 4-(bromomethyl)-2-methylbenzoate has a molecular weight of 257.13 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-2-methylbenzoate is sourced from PubChem (CID 21257185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).