methyl 3-[4-(bromomethyl)phenyl]propanoate

C11H13BrO2 — CID 54283580

IUPACmethyl 3-[4-(bromomethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CBr)cc1
InChIInChI=1S/C11H13BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-5H,6-8H2,1H3
InChIKeyRSNAZWRZAAVNKH-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.69
Rot. Bonds4

About methyl 3-[4-(bromomethyl)phenyl]propanoate

methyl 3-[4-(bromomethyl)phenyl]propanoate (PubChem CID 54283580) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is methyl 3-[4-(bromomethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(bromomethyl)phenyl]propanoate
PubChem CID54283580
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Namemethyl 3-[4-(bromomethyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CBr)cc1
InChIInChI=1S/C11H13BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-5H,6-8H2,1H3
InChIKeyRSNAZWRZAAVNKH-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(bromomethyl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314
methyl 3-(4-formylphenyl)propanoate
CID 11063253
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-pyridin-4-ylpropanoate
CID 3704115
hydroxy-[4-(3-methoxy-3-oxopropyl)phenyl]-oxophosphanium
CID 69477397
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(bromomethyl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(bromomethyl)phenyl]propanoate (CID 54283580) is methyl 3-[4-(bromomethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(bromomethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(bromomethyl)phenyl]propanoate is COC(=O)CCc1ccc(CBr)cc1.
What is the InChIKey of methyl 3-[4-(bromomethyl)phenyl]propanoate?
The InChIKey is RSNAZWRZAAVNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-5H,6-8H2,1H3.
What are the key properties of methyl 3-[4-(bromomethyl)phenyl]propanoate?
methyl 3-[4-(bromomethyl)phenyl]propanoate has a molecular weight of 257.13 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(bromomethyl)phenyl]propanoate is sourced from PubChem (CID 54283580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).